FAIRMol

NMT-TY0432

ID 2546

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)n1

Formula: C19H18N4O4S | MW: 398.4440000000001

LogP: 3.3345200000000013 | TPSA: 110.28

HBA/HBD: 6/2 | RotB: 6

InChIKey: MNAMXPNEGGPGSK-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N 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 ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl Amide Ester Secondary amine Sulfonamide Carbamate Ether

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.915782-
DOCK_BASE_INTER_RANK-0.857202-
DOCK_BASE_INTER_RANK-1.005840-
DOCK_BASE_INTER_RANK-1.302400-
DOCK_BASE_INTER_RANK-0.837043-
DOCK_BASE_INTER_RANK-0.700868-
DOCK_BASE_INTER_RANK-1.260260-
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_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.544043-
DOCK_FINAL_RANK1.437046-
DOCK_FINAL_RANK4.556145-
DOCK_FINAL_RANK4.402454-
DOCK_FINAL_RANK2.284506-
DOCK_FINAL_RANK3.960068-
DOCK_FINAL_RANK4.751862-
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_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:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
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:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1571-
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:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
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_OVERLAP0.678169-
DOCK_MAX_CLASH_OVERLAP0.678265-
DOCK_MAX_CLASH_OVERLAP0.636484-
DOCK_MAX_CLASH_OVERLAP0.678192-
DOCK_MAX_CLASH_OVERLAP0.678157-
DOCK_MAX_CLASH_OVERLAP0.629409-
DOCK_MAX_CLASH_OVERLAP0.636450-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.482979-
DOCK_PRE_RANK1.400958-
DOCK_PRE_RANK4.488842-
DOCK_PRE_RANK4.360709-
DOCK_PRE_RANK2.188597-
DOCK_PRE_RANK3.891142-
DOCK_PRE_RANK4.696990-
DOCK_PRIMARY_POSE_ID3665-
DOCK_PRIMARY_POSE_ID7050-
DOCK_PRIMARY_POSE_ID7695-
DOCK_PRIMARY_POSE_ID8364-
DOCK_PRIMARY_POSE_ID11165-
DOCK_PRIMARY_POSE_ID13207-
DOCK_PRIMARY_POSE_ID14502-
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_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:GLN56;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:SER89;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:ILE199;A:ILE285;A:LEU227;A:MET333;A:PHE198;A:SER200;A:TYR221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1)OCc1ccccc1-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1)OCc1ccccc1-
DOCK_SCORE-15.577400-
DOCK_SCORE-20.842800-
DOCK_SCORE-21.410400-
DOCK_SCORE-32.508300-
DOCK_SCORE-14.433300-
DOCK_SCORE-19.952400-
DOCK_SCORE-34.866700-
DOCK_SCORE_INTER-25.641900-
DOCK_SCORE_INTER-24.001700-
DOCK_SCORE_INTER-28.163600-
DOCK_SCORE_INTER-36.467300-
DOCK_SCORE_INTER-23.437200-
DOCK_SCORE_INTER-19.624300-
DOCK_SCORE_INTER-35.287200-
DOCK_SCORE_INTER_KCAL-6.124465-
DOCK_SCORE_INTER_KCAL-5.732710-
DOCK_SCORE_INTER_KCAL-6.726763-
DOCK_SCORE_INTER_KCAL-8.710069-
DOCK_SCORE_INTER_KCAL-5.597881-
DOCK_SCORE_INTER_KCAL-4.687186-
DOCK_SCORE_INTER_KCAL-8.428207-
DOCK_SCORE_INTER_NORM-0.915782-
DOCK_SCORE_INTER_NORM-0.857202-
DOCK_SCORE_INTER_NORM-1.005840-
DOCK_SCORE_INTER_NORM-1.302400-
DOCK_SCORE_INTER_NORM-0.837043-
DOCK_SCORE_INTER_NORM-0.700868-
DOCK_SCORE_INTER_NORM-1.260260-
DOCK_SCORE_INTRA10.064500-
DOCK_SCORE_INTRA3.158850-
DOCK_SCORE_INTRA6.753170-
DOCK_SCORE_INTRA3.959020-
DOCK_SCORE_INTRA9.003900-
DOCK_SCORE_INTRA-0.328120-
DOCK_SCORE_INTRA0.420505-
DOCK_SCORE_INTRA_KCAL2.403866-
DOCK_SCORE_INTRA_KCAL0.754479-
DOCK_SCORE_INTRA_KCAL1.612968-
DOCK_SCORE_INTRA_KCAL0.945596-
DOCK_SCORE_INTRA_KCAL2.150545-
DOCK_SCORE_INTRA_KCAL-0.078370-
DOCK_SCORE_INTRA_KCAL0.100436-
DOCK_SCORE_INTRA_NORM0.359446-
DOCK_SCORE_INTRA_NORM0.112816-
DOCK_SCORE_INTRA_NORM0.241185-
DOCK_SCORE_INTRA_NORM0.141394-
DOCK_SCORE_INTRA_NORM0.321568-
DOCK_SCORE_INTRA_NORM-0.011719-
DOCK_SCORE_INTRA_NORM0.015018-
DOCK_SCORE_KCAL-3.720600-
DOCK_SCORE_KCAL-4.978219-
DOCK_SCORE_KCAL-5.113788-
DOCK_SCORE_KCAL-7.764477-
DOCK_SCORE_KCAL-3.447336-
DOCK_SCORE_KCAL-4.765551-
DOCK_SCORE_KCAL-8.327772-
DOCK_SCORE_NORM-0.556336-
DOCK_SCORE_NORM-0.744386-
DOCK_SCORE_NORM-0.764657-
DOCK_SCORE_NORM-1.161010-
DOCK_SCORE_NORM-0.515474-
DOCK_SCORE_NORM-0.712586-
DOCK_SCORE_NORM-1.245240-
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_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_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_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H18N4O4S-
DOCK_SOURCE_FORMULAC19H18N4O4S-
DOCK_SOURCE_FORMULAC19H18N4O4S-
DOCK_SOURCE_FORMULAC19H18N4O4S-
DOCK_SOURCE_FORMULAC19H18N4O4S-
DOCK_SOURCE_FORMULAC19H18N4O4S-
DOCK_SOURCE_FORMULAC19H18N4O4S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.334520-
DOCK_SOURCE_LOGP3.334520-
DOCK_SOURCE_LOGP2.756420-
DOCK_SOURCE_LOGP3.334520-
DOCK_SOURCE_LOGP3.334520-
DOCK_SOURCE_LOGP2.756420-
DOCK_SOURCE_LOGP2.756420-
DOCK_SOURCE_MW398.444000-
DOCK_SOURCE_MW398.444000-
DOCK_SOURCE_MW398.444000-
DOCK_SOURCE_MW398.444000-
DOCK_SOURCE_MW398.444000-
DOCK_SOURCE_MW398.444000-
DOCK_SOURCE_MW398.444000-
DOCK_SOURCE_NAMENMT-TY0432-
DOCK_SOURCE_NAMENMT-TY0432-
DOCK_SOURCE_NAMENMT-TY0432-
DOCK_SOURCE_NAMENMT-TY0432-
DOCK_SOURCE_NAMENMT-TY0432-
DOCK_SOURCE_NAMENMT-TY0432-
DOCK_SOURCE_NAMENMT-TY0432-
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_TPSA110.280000-
DOCK_SOURCE_TPSA110.280000-
DOCK_SOURCE_TPSA113.510000-
DOCK_SOURCE_TPSA110.280000-
DOCK_SOURCE_TPSA110.280000-
DOCK_SOURCE_TPSA113.510000-
DOCK_SOURCE_TPSA113.510000-
DOCK_STRAIN_DELTA39.942715-
DOCK_STRAIN_DELTA27.345973-
DOCK_STRAIN_DELTA42.676831-
DOCK_STRAIN_DELTA30.532753-
DOCK_STRAIN_DELTA54.233311-
DOCK_STRAIN_DELTA43.371198-
DOCK_STRAIN_DELTA37.109309-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS398.1048760560001Da
FORMULAC19H18N4O4S-
HBA6-
HBD2-
LOGP3.3345200000000013-
MOL_WEIGHT398.4440000000001g/mol
QED_SCORE0.6589110525831958-
ROTATABLE_BONDS6-
TPSA110.28A^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
T11 T11 selection_import_t11 1
native pose available
 1.4370460415681932 -20.8428 13 0.72 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.5440426723862828 -15.5774 14 0.67 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.2845055573682136 -14.4333 4 0.33 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.9600681558418565 -19.9524 6 0.75 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.402454043048613 -32.5083 17 0.89 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.556144867088151 -21.4104 13 0.81 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.751862308706498 -34.8667 20 0.95 - Best 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
276 1.4370460415681932 -0.857202 -20.8428 4 16 13 0.72 0.60 0.60 0.75 - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 27.3 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
279 1.5440426723862828 -0.915782 -15.5774 3 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 39.9 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
322 2.2845055573682136 -0.837043 -14.4333 8 14 4 0.33 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 54.2 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
328 3.9600681558418565 -0.700868 -19.9524 4 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 43.4 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
234 4.402454043048613 -1.3024 -32.5083 11 24 17 0.89 0.78 0.71 0.71 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 30.5 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
243 4.556144867088151 -1.00584 -21.4104 12 16 13 0.81 0.50 0.40 0.50 - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 42.7 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
264 4.751862308706498 -1.26026 -34.8667 11 21 20 0.95 0.47 0.45 0.55 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 37.1 Open pose
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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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