FAIRMol

Z56833421

ID 1330

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: O/C(Cc1csc(N2CCOCC2)n1)=N\N=C/c1ccc(O)c(O)c1O

Formula: C16H18N4O5S | MW: 378.4100000000002

LogP: 1.6296 | TPSA: 131.0

HBA/HBD: 9/4 | RotB: 5

InChIKey: JCHNLKWQETXWGW-IUXPMGMMSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Metal chelator P-gp efflux flag

Functional group

Phenol ×3 Tertiary amine Imine ×2 Ether

Ring system

Benzene Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.167990-
DOCK_BASE_INTER_RANK-0.968374-
DOCK_BASE_INTER_RANK-1.258650-
DOCK_BASE_INTER_RANK-1.641670-
DOCK_BASE_INTER_RANK-1.477870-
DOCK_BASE_INTER_RANK-1.065440-
DOCK_BASE_INTER_RANK-1.246220-
DOCK_BASE_INTER_RANK-1.026330-
DOCK_BASE_INTER_RANK-1.244350-
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_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.735087-
DOCK_FINAL_RANK0.115968-
DOCK_FINAL_RANK0.835638-
DOCK_FINAL_RANK0.323039-
DOCK_FINAL_RANK0.364862-
DOCK_FINAL_RANK1.629746-
DOCK_FINAL_RANK3.509533-
DOCK_FINAL_RANK4.092527-
DOCK_FINAL_RANK2.662775-
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_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:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
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:GLY711-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.611396-
DOCK_MAX_CLASH_OVERLAP0.663147-
DOCK_MAX_CLASH_OVERLAP0.610101-
DOCK_MAX_CLASH_OVERLAP0.611418-
DOCK_MAX_CLASH_OVERLAP0.611421-
DOCK_MAX_CLASH_OVERLAP0.610102-
DOCK_MAX_CLASH_OVERLAP0.611450-
DOCK_MAX_CLASH_OVERLAP0.606609-
DOCK_MAX_CLASH_OVERLAP0.651018-
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_RANK2.656948-
DOCK_PRE_RANK0.066166-
DOCK_PRE_RANK0.759487-
DOCK_PRE_RANK0.225629-
DOCK_PRE_RANK0.266376-
DOCK_PRE_RANK1.576218-
DOCK_PRE_RANK3.427815-
DOCK_PRE_RANK4.007646-
DOCK_PRE_RANK2.572213-
DOCK_PRIMARY_POSE_ID1919-
DOCK_PRIMARY_POSE_ID2589-
DOCK_PRIMARY_POSE_ID3252-
DOCK_PRIMARY_POSE_ID4602-
DOCK_PRIMARY_POSE_ID5289-
DOCK_PRIMARY_POSE_ID5968-
DOCK_PRIMARY_POSE_ID8685-
DOCK_PRIMARY_POSE_ID10742-
DOCK_PRIMARY_POSE_ID14801-
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_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLU43;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO212;A:PRO213;A:TRP92;A:TYR210-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU21;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_SCAFFOLDC(Cc1csc(N2CCOCC2)n1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(Cc1csc(N2CCOCC2)n1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDC(Cc1csc(N2CCOCC2)n1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(Cc1csc(N2CCOCC2)n1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCORE-25.165200-
DOCK_SCORE-25.531800-
DOCK_SCORE-29.071000-
DOCK_SCORE-41.921500-
DOCK_SCORE-38.850400-
DOCK_SCORE-27.514000-
DOCK_SCORE-31.242100-
DOCK_SCORE-20.596400-
DOCK_SCORE-27.521800-
DOCK_SCORE_INTER-30.367600-
DOCK_SCORE_INTER-25.177700-
DOCK_SCORE_INTER-32.724800-
DOCK_SCORE_INTER-42.683500-
DOCK_SCORE_INTER-38.424700-
DOCK_SCORE_INTER-27.701400-
DOCK_SCORE_INTER-32.401600-
DOCK_SCORE_INTER-26.684500-
DOCK_SCORE_INTER-32.353000-
DOCK_SCORE_INTER_KCAL-7.253180-
DOCK_SCORE_INTER_KCAL-6.013593-
DOCK_SCORE_INTER_KCAL-7.816188-
DOCK_SCORE_INTER_KCAL-10.194783-
DOCK_SCORE_INTER_KCAL-9.177586-
DOCK_SCORE_INTER_KCAL-6.616369-
DOCK_SCORE_INTER_KCAL-7.738993-
DOCK_SCORE_INTER_KCAL-6.373486-
DOCK_SCORE_INTER_KCAL-7.727385-
DOCK_SCORE_INTER_NORM-1.167990-
DOCK_SCORE_INTER_NORM-0.968374-
DOCK_SCORE_INTER_NORM-1.258650-
DOCK_SCORE_INTER_NORM-1.641670-
DOCK_SCORE_INTER_NORM-1.477870-
DOCK_SCORE_INTER_NORM-1.065440-
DOCK_SCORE_INTER_NORM-1.246220-
DOCK_SCORE_INTER_NORM-1.026330-
DOCK_SCORE_INTER_NORM-1.244350-
DOCK_SCORE_INTRA5.202450-
DOCK_SCORE_INTRA-0.354035-
DOCK_SCORE_INTRA3.653820-
DOCK_SCORE_INTRA0.761944-
DOCK_SCORE_INTRA-0.425744-
DOCK_SCORE_INTRA0.187410-
DOCK_SCORE_INTRA1.159520-
DOCK_SCORE_INTRA6.088130-
DOCK_SCORE_INTRA4.831140-
DOCK_SCORE_INTRA_KCAL1.242584-
DOCK_SCORE_INTRA_KCAL-0.084560-
DOCK_SCORE_INTRA_KCAL0.872700-
DOCK_SCORE_INTRA_KCAL0.181987-
DOCK_SCORE_INTRA_KCAL-0.101687-
DOCK_SCORE_INTRA_KCAL0.044762-
DOCK_SCORE_INTRA_KCAL0.276947-
DOCK_SCORE_INTRA_KCAL1.454125-
DOCK_SCORE_INTRA_KCAL1.153898-
DOCK_SCORE_INTRA_NORM0.200094-
DOCK_SCORE_INTRA_NORM-0.013617-
DOCK_SCORE_INTRA_NORM0.140532-
DOCK_SCORE_INTRA_NORM0.029306-
DOCK_SCORE_INTRA_NORM-0.016375-
DOCK_SCORE_INTRA_NORM0.007208-
DOCK_SCORE_INTRA_NORM0.044597-
DOCK_SCORE_INTRA_NORM0.234159-
DOCK_SCORE_INTRA_NORM0.185813-
DOCK_SCORE_KCAL-6.010607-
DOCK_SCORE_KCAL-6.098168-
DOCK_SCORE_KCAL-6.943492-
DOCK_SCORE_KCAL-10.012783-
DOCK_SCORE_KCAL-9.279263-
DOCK_SCORE_KCAL-6.571609-
DOCK_SCORE_KCAL-7.462051-
DOCK_SCORE_KCAL-4.919368-
DOCK_SCORE_KCAL-6.573472-
DOCK_SCORE_NORM-0.967892-
DOCK_SCORE_NORM-0.981991-
DOCK_SCORE_NORM-1.118110-
DOCK_SCORE_NORM-1.612370-
DOCK_SCORE_NORM-1.494250-
DOCK_SCORE_NORM-1.058230-
DOCK_SCORE_NORM-1.201620-
DOCK_SCORE_NORM-0.792168-
DOCK_SCORE_NORM-1.058530-
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_NORM0.000000-
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_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_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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.629600-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP1.629600-
DOCK_SOURCE_LOGP1.629600-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP1.629600-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA131.000000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA131.000000-
DOCK_SOURCE_TPSA131.000000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA131.000000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_STRAIN_DELTA47.208141-
DOCK_STRAIN_DELTA34.676743-
DOCK_STRAIN_DELTA46.394128-
DOCK_STRAIN_DELTA54.810395-
DOCK_STRAIN_DELTA55.222836-
DOCK_STRAIN_DELTA36.475111-
DOCK_STRAIN_DELTA48.657342-
DOCK_STRAIN_DELTA49.922085-
DOCK_STRAIN_DELTA52.160334-
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_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT22-
EXACT_MASS378.09979067599994Da
FORMULAC16H18N4O5S-
HBA9-
HBD4-
LOGP1.6296-
MOL_WEIGHT378.4100000000002g/mol
QED_SCORE0.2690823507232016-
ROTATABLE_BONDS5-
TPSA131.0A^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
T04 T04 selection_import_t04 1
native pose available
 0.11596813759084199 -25.5318 11 0.58 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.3230390714061431 -41.9215 15 0.79 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.36486237230405694 -38.8504 15 0.79 - Best pose
T05 T05 selection_import_t05 1
native pose available
 0.8356380487075427 -29.071 11 0.65 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.6297456967667494 -27.514 11 0.52 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.6627752207943693 -27.5218 21 1.00 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.735087330024168 -25.1652 9 0.45 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.509533437630628 -31.2421 13 0.68 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.092527184804983 -20.5964 4 0.33 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
556 0.11596813759084199 -0.968374 -25.5318 2 12 11 0.58 0.17 0.20 0.20 - no geometry warning; 7 clashes; 1 protein contact clash; 2 cofactor-context clashes; high strain Δ 34.7 Open pose
T07 — T07 1 poses · report selection_import_t07
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
539 0.3230390714061431 -1.64167 -41.9215 15 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 9 clashes; 5 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 54.8 Open pose
T08 — T08 1 poses · report selection_import_t08
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
548 0.36486237230405694 -1.47787 -38.8504 14 15 15 0.79 0.67 0.60 0.60 - no geometry warning; 9 clashes; 4 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 55.2 Open pose
T05 — T05 1 poses · report selection_import_t05
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
542 0.8356380487075427 -1.25865 -29.071 12 14 11 0.65 0.29 0.50 0.60 - no geometry warning; 7 clashes; 7 protein contact clashes; 5 cofactor-context clashes; high strain Δ 46.4 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
550 1.6297456967667494 -1.06544 -27.514 7 16 11 0.52 0.00 0.00 0.00 - no geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 36.5 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
563 2.6627752207943693 -1.24435 -27.5218 13 25 21 1.00 0.33 0.36 0.45 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 52.2 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
564 2.735087330024168 -1.16799 -25.1652 9 13 9 0.45 0.14 0.20 0.20 - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 47.2 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
555 3.509533437630628 -1.24622 -31.2421 10 20 13 0.68 0.44 0.43 0.57 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 48.7 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
577 4.092527184804983 -1.02633 -20.5964 11 12 4 0.33 - - - - no geometry warning; 7 clashes; 3 protein clashes; high strain Δ 49.9 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…