FAIRMol

NMT-TY0614

ID 444

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

SMILES: [H]/N=c1/[nH]c(SCCCc2ccccc2)nc(O)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1

Formula: C21H23N5O4S2 | MW: 473.5800000000002

LogP: 3.078870000000001 | TPSA: 148.03

HBA/HBD: 7/5 | RotB: 9

InChIKey: CJUZVRLNXIRQTI-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.816062-
DOCK_BASE_INTER_RANK-0.787716-
DOCK_BASE_INTER_RANK-0.817859-
DOCK_BASE_INTER_RANK-0.800961-
DOCK_BASE_INTER_RANK-0.872820-
DOCK_BASE_INTER_RANK-0.812846-
DOCK_BASE_INTER_RANK-0.748485-
DOCK_BASE_INTER_RANK-0.895097-
DOCK_BASE_INTER_RANK-0.670765-
DOCK_BASE_INTER_RANK-0.804404-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK2.895404-
DOCK_FINAL_RANK3.997061-
DOCK_FINAL_RANK1.133990-
DOCK_FINAL_RANK2.559480-
DOCK_FINAL_RANK2.638647-
DOCK_FINAL_RANK2.843918-
DOCK_FINAL_RANK3.083946-
DOCK_FINAL_RANK1.337240-
DOCK_FINAL_RANK5.661055-
DOCK_FINAL_RANK2.139474-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660927-
DOCK_MAX_CLASH_OVERLAP0.660832-
DOCK_MAX_CLASH_OVERLAP0.660339-
DOCK_MAX_CLASH_OVERLAP0.669763-
DOCK_MAX_CLASH_OVERLAP0.727619-
DOCK_MAX_CLASH_OVERLAP0.660349-
DOCK_MAX_CLASH_OVERLAP0.653257-
DOCK_MAX_CLASH_OVERLAP0.660385-
DOCK_MAX_CLASH_OVERLAP0.647017-
DOCK_MAX_CLASH_OVERLAP0.653285-
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_RANK3.023984-
DOCK_PRE_RANK1.282694-
DOCK_PRE_RANK5.585773-
DOCK_PRE_RANK2.846966-
DOCK_PRE_RANK2.099541-
DOCK_PRE_RANK1.089278-
DOCK_PRE_RANK2.509891-
DOCK_PRE_RANK2.786189-
DOCK_PRE_RANK3.946229-
DOCK_PRE_RANK2.569797-
DOCK_PRIMARY_POSE_ID11184-
DOCK_PRIMARY_POSE_ID2985-
DOCK_PRIMARY_POSE_ID13881-
DOCK_PRIMARY_POSE_ID371-
DOCK_PRIMARY_POSE_ID7075-
DOCK_PRIMARY_POSE_ID5701-
DOCK_PRIMARY_POSE_ID11842-
DOCK_PRIMARY_POSE_ID1032-
DOCK_PRIMARY_POSE_ID3689-
DOCK_PRIMARY_POSE_ID8393-
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_t17-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:TRP47;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-24.185500-
DOCK_SCORE-27.235600-
DOCK_SCORE-23.930900-
DOCK_SCORE-25.935900-
DOCK_SCORE-23.978800-
DOCK_SCORE-25.246800-
DOCK_SCORE-20.860200-
DOCK_SCORE-21.955400-
DOCK_SCORE-19.585300-
DOCK_SCORE-23.232500-
DOCK_SCORE_INTER-27.930200-
DOCK_SCORE_INTER-25.206900-
DOCK_SCORE_INTER-23.951500-
DOCK_SCORE_INTER-26.171500-
DOCK_SCORE_INTER-26.114000-
DOCK_SCORE_INTER-25.740900-
DOCK_SCORE_INTER-21.464500-
DOCK_SCORE_INTER-25.630800-
DOCK_SCORE_INTER-26.011100-
DOCK_SCORE_INTER-28.643100-
DOCK_SCORE_INTER_KCAL-6.250958-
DOCK_SCORE_INTER_KCAL-6.212647-
DOCK_SCORE_INTER_KCAL-6.237224-
DOCK_SCORE_INTER_KCAL-6.121814-
DOCK_SCORE_INTER_KCAL-5.720720-
DOCK_SCORE_INTER_KCAL-6.841290-
DOCK_SCORE_INTER_KCAL-6.671017-
DOCK_SCORE_INTER_KCAL-5.126710-
DOCK_SCORE_INTER_KCAL-6.148111-
DOCK_SCORE_INTER_KCAL-6.020567-
DOCK_SCORE_INTER_NORM-0.804404-
DOCK_SCORE_INTER_NORM-0.812846-
DOCK_SCORE_INTER_NORM-0.817859-
DOCK_SCORE_INTER_NORM-0.787716-
DOCK_SCORE_INTER_NORM-0.872820-
DOCK_SCORE_INTER_NORM-0.748485-
DOCK_SCORE_INTER_NORM-0.816062-
DOCK_SCORE_INTER_NORM-0.895097-
DOCK_SCORE_INTER_NORM-0.670765-
DOCK_SCORE_INTER_NORM-0.800961-
DOCK_SCORE_INTRA1.879170-
DOCK_SCORE_INTRA1.407520-
DOCK_SCORE_INTRA2.871620-
DOCK_SCORE_INTRA0.924661-
DOCK_SCORE_INTRA1.994350-
DOCK_SCORE_INTRA0.020657-
DOCK_SCORE_INTRA4.346740-
DOCK_SCORE_INTRA2.032220-
DOCK_SCORE_INTRA1.549800-
DOCK_SCORE_INTRA3.675390-
DOCK_SCORE_INTRA_KCAL0.220852-
DOCK_SCORE_INTRA_KCAL0.370164-
DOCK_SCORE_INTRA_KCAL0.485388-
DOCK_SCORE_INTRA_KCAL0.336181-
DOCK_SCORE_INTRA_KCAL0.877852-
DOCK_SCORE_INTRA_KCAL1.038201-
DOCK_SCORE_INTRA_KCAL0.448832-
DOCK_SCORE_INTRA_KCAL0.476343-
DOCK_SCORE_INTRA_KCAL0.685875-
DOCK_SCORE_INTRA_KCAL0.004934-
DOCK_SCORE_INTRA_NORM0.089738-
DOCK_SCORE_INTRA_NORM0.062324-
DOCK_SCORE_INTRA_NORM0.028896-
DOCK_SCORE_INTRA_NORM0.135836-
DOCK_SCORE_INTRA_NORM0.063507-
DOCK_SCORE_INTRA_NORM0.114856-
DOCK_SCORE_INTRA_NORM0.043985-
DOCK_SCORE_INTRA_NORM0.058724-
DOCK_SCORE_INTRA_NORM0.048431-
DOCK_SCORE_INTRA_NORM0.000646-
DOCK_SCORE_KCAL-6.505114-
DOCK_SCORE_KCAL-6.194686-
DOCK_SCORE_KCAL-4.677871-
DOCK_SCORE_KCAL-5.548990-
DOCK_SCORE_KCAL-5.243959-
DOCK_SCORE_KCAL-5.727240-
DOCK_SCORE_KCAL-5.776610-
DOCK_SCORE_KCAL-5.715800-
DOCK_SCORE_KCAL-4.982375-
DOCK_SCORE_KCAL-6.030097-
DOCK_SCORE_NORM-0.651880-
DOCK_SCORE_NORM-0.726015-
DOCK_SCORE_NORM-0.851112-
DOCK_SCORE_NORM-0.747840-
DOCK_SCORE_NORM-0.612041-
DOCK_SCORE_NORM-0.788964-
DOCK_SCORE_NORM-0.749339-
DOCK_SCORE_NORM-0.686105-
DOCK_SCORE_NORM-0.810497-
DOCK_SCORE_NORM-0.755796-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005653-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.009878-
DOCK_SCORE_RESTR_NORM0.000177-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000309-
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_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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_FORMULAC21H23N5O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_LOGP2.836200-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_LOGP3.078870-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_MW473.580000-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
DOCK_SOURCE_NAMENMT-TY0614-
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_RINGS3.000000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA148.030000-
DOCK_STRAIN_DELTA38.433653-
DOCK_STRAIN_DELTA46.035630-
DOCK_STRAIN_DELTA34.572190-
DOCK_STRAIN_DELTA34.001833-
DOCK_STRAIN_DELTA32.104849-
DOCK_STRAIN_DELTA43.339140-
DOCK_STRAIN_DELTA35.180310-
DOCK_STRAIN_DELTA39.447816-
DOCK_STRAIN_DELTA29.541674-
DOCK_STRAIN_DELTA36.956414-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT21-
DOCK_TARGETT13-
DOCK_TARGETT02-
DOCK_TARGETT17-
DOCK_TARGETT05-
DOCK_TARGETT18-
DOCK_TARGETT11-
EXACT_MASS473.119146216Da
FORMULAC21H23N5O4S2-
HBA7-
HBD5-
LOGP3.078870000000001-
MOL_WEIGHT473.5800000000002g/mol
QED_SCORE0.1832119016680598-
ROTATABLE_BONDS9-
TPSA148.03A^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
T17 T17 selection_import_t17 1
native pose available
 1.1339898602829128 -23.9309 9 0.75 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.3372398954075264 -24.1855 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.139474337523808 -25.2468 12 0.57 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.559480306330345 -23.2325 13 0.62 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.6386474714478307 -23.9788 16 0.76 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.8439180620978584 -20.8602 15 0.83 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.895404379539044 -19.5853 10 0.77 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.0839455449061752 -27.2356 13 0.76 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.997061431046954 -25.9359 15 0.79 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.661054598843183 -21.9554 14 1.00 - Best 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
341 1.1339898602829128 -0.748485 -23.9309 5 20 9 0.75 0.00 0.00 0.00 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 32.1 Open pose
T06 — T06 1 poses · report selection_import_t06
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
303 1.3372398954075264 -0.804404 -24.1855 3 21 17 0.81 0.00 0.00 0.25 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 37.0 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
283 2.139474337523808 -0.817859 -25.2468 5 15 12 0.57 0.29 0.17 0.17 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.5 Open pose
T01 — T01 1 poses · report selection_import_t01
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
371 2.559480306330345 -0.816062 -23.2325 7 17 13 0.62 0.00 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.6 Open 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
354 2.6386474714478307 -0.812846 -23.9788 3 17 16 0.76 0.20 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 43.3 Open pose
T11 — T11 1 poses · report selection_import_t11
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
301 2.8439180620978584 -0.787716 -20.8602 8 16 15 0.83 0.80 0.80 0.75 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.4 Open pose
T18 — T18 1 poses · report selection_import_t18
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
321 2.895404379539044 -0.670765 -19.5853 8 15 10 0.77 - - - - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.0 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
275 3.0839455449061752 -0.895097 -27.2356 6 16 13 0.76 0.14 0.33 0.60 - no geometry warning; 10 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 39.4 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
263 3.997061431046954 -0.87282 -25.9359 11 18 15 0.79 0.44 0.43 0.57 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 35.2 Open pose
T21 — T21 1 poses · report selection_import_t21
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
323 5.661054598843183 -0.800961 -21.9554 9 18 14 1.00 0.50 0.56 0.62 - no geometry warning; 16 clashes; 3 protein clashes; high strain Δ 46.0 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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