FAIRMol

Z56787095

ID 820

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: O=[N+](O)c1cccc(S(=O)(=O)/N=c2\[nH]c3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1

Formula: C25H25N6O6S2+ | MW: 569.6450000000002

LogP: 3.5703000000000014 | TPSA: 164.9

HBA/HBD: 7/3 | RotB: 7

InChIKey: GOKMUUASPWRBOC-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pipecolinyl ring Clear highlight

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×4 H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base

Functional group

Secondary amine Sulfonamide

Ring system

Benzene ×3 Quinazoline Quinoxaline Pyrazine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.684945-
DOCK_BASE_INTER_RANK-0.509693-
DOCK_BASE_INTER_RANK-0.624881-
DOCK_BASE_INTER_RANK-0.717572-
DOCK_BASE_INTER_RANK-0.854200-
DOCK_BASE_INTER_RANK-0.719774-
DOCK_BASE_INTER_RANK-0.713708-
DOCK_BASE_INTER_RANK-0.829802-
DOCK_BASE_INTER_RANK-0.811438-
DOCK_BASE_INTER_RANK-0.587649-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.448699-
DOCK_FINAL_RANK3.078964-
DOCK_FINAL_RANK4.693853-
DOCK_FINAL_RANK1.992766-
DOCK_FINAL_RANK5.195508-
DOCK_FINAL_RANK3.921737-
DOCK_FINAL_RANK4.448397-
DOCK_FINAL_RANK1.932274-
DOCK_FINAL_RANK1.672201-
DOCK_FINAL_RANK3.749637-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER1621-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.686844-
DOCK_MAX_CLASH_OVERLAP0.615172-
DOCK_MAX_CLASH_OVERLAP0.665625-
DOCK_MAX_CLASH_OVERLAP0.615222-
DOCK_MAX_CLASH_OVERLAP0.739376-
DOCK_MAX_CLASH_OVERLAP0.615151-
DOCK_MAX_CLASH_OVERLAP0.665637-
DOCK_MAX_CLASH_OVERLAP0.615197-
DOCK_MAX_CLASH_OVERLAP0.665517-
DOCK_MAX_CLASH_OVERLAP0.615168-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.305733-
DOCK_PRE_RANK2.936753-
DOCK_PRE_RANK3.797758-
DOCK_PRE_RANK5.028722-
DOCK_PRE_RANK1.881169-
DOCK_PRE_RANK1.483088-
DOCK_PRE_RANK3.596722-
DOCK_PRE_RANK4.558665-
DOCK_PRE_RANK1.788754-
DOCK_PRE_RANK4.281299-
DOCK_PRIMARY_POSE_ID14681-
DOCK_PRIMARY_POSE_ID7872-
DOCK_PRIMARY_POSE_ID11323-
DOCK_PRIMARY_POSE_ID5865-
DOCK_PRIMARY_POSE_ID10674-
DOCK_PRIMARY_POSE_ID1166-
DOCK_PRIMARY_POSE_ID13329-
DOCK_PRIMARY_POSE_ID9248-
DOCK_PRIMARY_POSE_ID8553-
DOCK_PRIMARY_POSE_ID1817-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ASN20;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR21;A:THR241;A:THR285;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP233;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PHE196;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR180;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG228;A:ARG287;A:ARG331;A:FAD501;A:GLY197;A:GLY229;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER162;A:SER200;A:SER364;A:THR374;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=c1[nH]c2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1-
DOCK_SCORE-23.569300-
DOCK_SCORE-27.993100-
DOCK_SCORE-27.197200-
DOCK_SCORE-26.217700-
DOCK_SCORE-17.238600-
DOCK_SCORE-28.526200-
DOCK_SCORE-22.950500-
DOCK_SCORE-25.239000-
DOCK_SCORE-33.125400-
DOCK_SCORE-21.411600-
DOCK_SCORE_INTER-19.878000-
DOCK_SCORE_INTER-26.712900-
DOCK_SCORE_INTER-28.071200-
DOCK_SCORE_INTER-24.370300-
DOCK_SCORE_INTER-32.362300-
DOCK_SCORE_INTER-22.918300-
DOCK_SCORE_INTER-31.646100-
DOCK_SCORE_INTER-27.985300-
DOCK_SCORE_INTER-27.834600-
DOCK_SCORE_INTER-33.313800-
DOCK_SCORE_INTER_KCAL-5.473944-
DOCK_SCORE_INTER_KCAL-4.747781-
DOCK_SCORE_INTER_KCAL-6.684177-
DOCK_SCORE_INTER_KCAL-7.956868-
DOCK_SCORE_INTER_KCAL-5.820749-
DOCK_SCORE_INTER_KCAL-6.648183-
DOCK_SCORE_INTER_KCAL-6.704694-
DOCK_SCORE_INTER_KCAL-6.380269-
DOCK_SCORE_INTER_KCAL-7.558544-
DOCK_SCORE_INTER_KCAL-7.729606-
DOCK_SCORE_INTER_NORM-0.713708-
DOCK_SCORE_INTER_NORM-0.509693-
DOCK_SCORE_INTER_NORM-0.624881-
DOCK_SCORE_INTER_NORM-0.587649-
DOCK_SCORE_INTER_NORM-0.811438-
DOCK_SCORE_INTER_NORM-0.717572-
DOCK_SCORE_INTER_NORM-0.719774-
DOCK_SCORE_INTER_NORM-0.829802-
DOCK_SCORE_INTER_NORM-0.854200-
DOCK_SCORE_INTER_NORM-0.684945-
DOCK_SCORE_INTRA2.595620-
DOCK_SCORE_INTRA2.958710-
DOCK_SCORE_INTRA-0.540932-
DOCK_SCORE_INTRA5.428320-
DOCK_SCORE_INTRA5.120650-
DOCK_SCORE_INTRA-0.484306-
DOCK_SCORE_INTRA0.188387-
DOCK_SCORE_INTRA4.356620-
DOCK_SCORE_INTRA-0.650956-
DOCK_SCORE_INTRA2.639450-
DOCK_SCORE_INTRA_KCAL0.706676-
DOCK_SCORE_INTRA_KCAL-0.115675-
DOCK_SCORE_INTRA_KCAL0.044995-
DOCK_SCORE_INTRA_KCAL0.619953-
DOCK_SCORE_INTRA_KCAL1.040561-
DOCK_SCORE_INTRA_KCAL-0.129199-
DOCK_SCORE_INTRA_KCAL-0.155478-
DOCK_SCORE_INTRA_KCAL1.296533-
DOCK_SCORE_INTRA_KCAL1.223047-
DOCK_SCORE_INTRA_KCAL0.630422-
DOCK_SCORE_INTRA_NORM-0.016691-
DOCK_SCORE_INTRA_NORM0.111708-
DOCK_SCORE_INTRA_NORM-0.013870-
DOCK_SCORE_INTRA_NORM0.139188-
DOCK_SCORE_INTRA_NORM0.004830-
DOCK_SCORE_INTRA_NORM-0.012418-
DOCK_SCORE_INTRA_NORM0.131299-
DOCK_SCORE_INTRA_NORM0.066554-
DOCK_SCORE_INTRA_NORM0.067678-
DOCK_SCORE_INTRA_NORM0.075864-
DOCK_SCORE_KCAL-6.813369-
DOCK_SCORE_KCAL-5.629433-
DOCK_SCORE_KCAL-6.686040-
DOCK_SCORE_KCAL-6.495942-
DOCK_SCORE_KCAL-6.261993-
DOCK_SCORE_KCAL-5.481635-
DOCK_SCORE_KCAL-5.114075-
DOCK_SCORE_KCAL-4.117371-
DOCK_SCORE_KCAL-7.911869-
DOCK_SCORE_KCAL-6.028234-
DOCK_SCORE_NORM-0.697364-
DOCK_SCORE_NORM-0.588475-
DOCK_SCORE_NORM-0.731442-
DOCK_SCORE_NORM-0.442015-
DOCK_SCORE_NORM-0.849370-
DOCK_SCORE_NORM-0.672250-
DOCK_SCORE_NORM-0.647154-
DOCK_SCORE_NORM-0.717771-
DOCK_SCORE_NORM-0.549016-
DOCK_SCORE_NORM-0.604340-
DOCK_SCORE_RESTR0.012584-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000323-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_FORMULAC25H25N6O6S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP4.148400-
DOCK_SOURCE_LOGP3.570300-
DOCK_SOURCE_LOGP3.570300-
DOCK_SOURCE_LOGP4.148400-
DOCK_SOURCE_LOGP4.148400-
DOCK_SOURCE_LOGP3.570300-
DOCK_SOURCE_LOGP4.148400-
DOCK_SOURCE_LOGP3.570300-
DOCK_SOURCE_LOGP3.570300-
DOCK_SOURCE_LOGP4.148400-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_MW569.645000-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_NAMEZ56787095-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA164.900000-
DOCK_SOURCE_TPSA164.900000-
DOCK_SOURCE_TPSA161.670000-
DOCK_SOURCE_TPSA161.670000-
DOCK_SOURCE_TPSA164.900000-
DOCK_SOURCE_TPSA161.670000-
DOCK_SOURCE_TPSA164.900000-
DOCK_SOURCE_TPSA161.670000-
DOCK_SOURCE_TPSA161.670000-
DOCK_SOURCE_TPSA164.900000-
DOCK_STRAIN_DELTA71.367934-
DOCK_STRAIN_DELTA68.830557-
DOCK_STRAIN_DELTA71.639988-
DOCK_STRAIN_DELTA88.065214-
DOCK_STRAIN_DELTA64.746882-
DOCK_STRAIN_DELTA60.171652-
DOCK_STRAIN_DELTA75.210859-
DOCK_STRAIN_DELTA71.839287-
DOCK_STRAIN_DELTA80.156995-
DOCK_STRAIN_DELTA80.267857-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT22-
DOCK_TARGETT17-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT12-
DOCK_TARGETT20-
DOCK_TARGETT02-
DOCK_TARGETT16-
DOCK_TARGETT14-
EXACT_MASS569.1271509400901Da
FORMULAC25H25N6O6S2+-
HBA7-
HBD3-
LOGP3.5703000000000014-
MOL_WEIGHT569.6450000000002g/mol
QED_SCORE0.2842650594431708-
ROTATABLE_BONDS7-
TPSA164.9A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 selection_import_t02 1
native pose available
 1.672200773331258 -22.9505 15 0.71 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.9322741281478826 -28.5262 19 0.90 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.992766089379955 -23.5693 12 1.00 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.0789642120118357 -33.1254 19 0.95 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.7496370630942577 -21.4116 9 0.60 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.921737239173272 -27.1972 7 0.58 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.448396986697342 -27.9931 12 0.63 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.44869914518263 -17.2386 7 0.88 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.693852668046735 -26.2177 20 0.95 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.195508061932922 -25.239 13 0.81 - Best pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
488 1.672200773331258 -0.719774 -22.9505 3 19 15 0.71 0.00 0.20 0.20 - no geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 88.1 Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
447 1.9322741281478826 -0.717572 -28.5262 3 21 19 0.90 0.29 0.17 0.17 - no geometry warning; 17 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 71.8 Open pose
T17 — T17 1 poses · report selection_import_t17
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
480 1.992766089379955 -0.587649 -23.5693 5 21 12 1.00 0.00 0.00 1.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 60.2 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
462 3.0789642120118357 -0.8542 -33.1254 4 21 19 0.95 0.43 0.40 0.40 - no geometry warning; 18 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 71.4 Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
440 3.7496370630942577 -0.624881 -21.4116 9 14 9 0.60 0.50 0.60 0.60 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 75.2 Open pose
T16 — T16 1 poses · report selection_import_t16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
509 3.921737239173272 -0.684945 -27.1972 5 13 7 0.58 - - - - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 64.7 Open pose
T13 — T13 1 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
423 4.448396986697342 -0.829802 -27.9931 13 23 12 0.63 0.56 0.57 0.57 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 80.3 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
450 4.44869914518263 -0.509693 -17.2386 7 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 71.6 Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
443 4.693852668046735 -0.811438 -26.2177 12 24 20 0.95 0.33 0.55 0.55 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 68.8 Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
420 5.195508061932922 -0.713708 -25.239 7 16 13 0.81 0.42 0.40 0.60 - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 80.2 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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