FAIRMol

NMT-TY0581

ID 532

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

SMILES: Nc1ccc(S(=O)(=O)Nc2c(N)nc(O)[nH]c2=O)cc1

Formula: C10H11N5O4S | MW: 297.29600000000005

LogP: -0.5593000000000004 | TPSA: 164.18999999999997

HBA/HBD: 7/5 | RotB: 3

InChIKey: DEYCKFDEEOHXQL-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Phenol Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.373480-
DOCK_BASE_INTER_RANK-1.299780-
DOCK_BASE_INTER_RANK-1.405340-
DOCK_BASE_INTER_RANK-1.274820-
DOCK_BASE_INTER_RANK-1.182830-
DOCK_BASE_INTER_RANK-1.256010-
DOCK_BASE_INTER_RANK-1.162380-
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_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.049217-
DOCK_FINAL_RANK2.571611-
DOCK_FINAL_RANK3.608447-
DOCK_FINAL_RANK4.361510-
DOCK_FINAL_RANK2.190689-
DOCK_FINAL_RANK2.595967-
DOCK_FINAL_RANK1.637460-
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:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1391-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER461-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.678283-
DOCK_MAX_CLASH_OVERLAP0.671189-
DOCK_MAX_CLASH_OVERLAP0.671088-
DOCK_MAX_CLASH_OVERLAP0.660112-
DOCK_MAX_CLASH_OVERLAP0.678314-
DOCK_MAX_CLASH_OVERLAP0.678294-
DOCK_MAX_CLASH_OVERLAP0.671104-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.009519-
DOCK_PRE_RANK2.529611-
DOCK_PRE_RANK3.571842-
DOCK_PRE_RANK4.331208-
DOCK_PRE_RANK2.143033-
DOCK_PRE_RANK2.550637-
DOCK_PRE_RANK1.602461-
DOCK_PRIMARY_POSE_ID362-
DOCK_PRIMARY_POSE_ID1025-
DOCK_PRIMARY_POSE_ID1699-
DOCK_PRIMARY_POSE_ID6342-
DOCK_PRIMARY_POSE_ID7069-
DOCK_PRIMARY_POSE_ID9898-
DOCK_PRIMARY_POSE_ID11178-
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_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:GLY117;A:ILE139;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLN36;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLY39;A:HIS144;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ARG331;A:ASP330;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:MET333;A:PHE198;A:SER200-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cc(NS(=O)(=O)c2ccccc2)c(=O)[nH]1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-25.345500-
DOCK_SCORE-26.401700-
DOCK_SCORE-27.914600-
DOCK_SCORE-22.090500-
DOCK_SCORE-22.686800-
DOCK_SCORE-23.644300-
DOCK_SCORE-24.651700-
DOCK_SCORE_INTER-27.469700-
DOCK_SCORE_INTER-25.995600-
DOCK_SCORE_INTER-28.106900-
DOCK_SCORE_INTER-25.496300-
DOCK_SCORE_INTER-23.656600-
DOCK_SCORE_INTER-25.120300-
DOCK_SCORE_INTER-23.247700-
DOCK_SCORE_INTER_KCAL-6.561028-
DOCK_SCORE_INTER_KCAL-6.208945-
DOCK_SCORE_INTER_KCAL-6.713221-
DOCK_SCORE_INTER_KCAL-6.089689-
DOCK_SCORE_INTER_KCAL-5.650284-
DOCK_SCORE_INTER_KCAL-5.999883-
DOCK_SCORE_INTER_KCAL-5.552620-
DOCK_SCORE_INTER_NORM-1.373480-
DOCK_SCORE_INTER_NORM-1.299780-
DOCK_SCORE_INTER_NORM-1.405340-
DOCK_SCORE_INTER_NORM-1.274820-
DOCK_SCORE_INTER_NORM-1.182830-
DOCK_SCORE_INTER_NORM-1.256010-
DOCK_SCORE_INTER_NORM-1.162380-
DOCK_SCORE_INTRA2.124120-
DOCK_SCORE_INTRA-0.406129-
DOCK_SCORE_INTRA0.192272-
DOCK_SCORE_INTRA3.405860-
DOCK_SCORE_INTRA0.969857-
DOCK_SCORE_INTRA1.475940-
DOCK_SCORE_INTRA-1.404000-
DOCK_SCORE_INTRA_KCAL0.507338-
DOCK_SCORE_INTRA_KCAL-0.097002-
DOCK_SCORE_INTRA_KCAL0.045923-
DOCK_SCORE_INTRA_KCAL0.813476-
DOCK_SCORE_INTRA_KCAL0.231646-
DOCK_SCORE_INTRA_KCAL0.352522-
DOCK_SCORE_INTRA_KCAL-0.335340-
DOCK_SCORE_INTRA_NORM0.106206-
DOCK_SCORE_INTRA_NORM-0.020306-
DOCK_SCORE_INTRA_NORM0.009614-
DOCK_SCORE_INTRA_NORM0.170293-
DOCK_SCORE_INTRA_NORM0.048493-
DOCK_SCORE_INTRA_NORM0.073797-
DOCK_SCORE_INTRA_NORM-0.070200-
DOCK_SCORE_KCAL-6.053671-
DOCK_SCORE_KCAL-6.305940-
DOCK_SCORE_KCAL-6.667291-
DOCK_SCORE_KCAL-5.276228-
DOCK_SCORE_KCAL-5.418651-
DOCK_SCORE_KCAL-5.647346-
DOCK_SCORE_KCAL-5.887960-
DOCK_SCORE_NORM-1.267280-
DOCK_SCORE_NORM-1.320090-
DOCK_SCORE_NORM-1.395730-
DOCK_SCORE_NORM-1.104520-
DOCK_SCORE_NORM-1.134340-
DOCK_SCORE_NORM-1.182220-
DOCK_SCORE_NORM-1.232580-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_FORMULAC10H11N5O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_LOGP-0.971600-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_LOGP-0.559300-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_MW297.296000-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_NAMENMT-TY0581-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA164.190000-
DOCK_SOURCE_TPSA164.190000-
DOCK_SOURCE_TPSA164.190000-
DOCK_SOURCE_TPSA163.930000-
DOCK_SOURCE_TPSA164.190000-
DOCK_SOURCE_TPSA164.190000-
DOCK_SOURCE_TPSA164.190000-
DOCK_STRAIN_DELTA29.411190-
DOCK_STRAIN_DELTA30.670320-
DOCK_STRAIN_DELTA27.649336-
DOCK_STRAIN_DELTA23.748517-
DOCK_STRAIN_DELTA33.610263-
DOCK_STRAIN_DELTA32.425111-
DOCK_STRAIN_DELTA26.699203-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT17-
EXACT_MASS297.053174832Da
FORMULAC10H11N5O4S-
HBA7-
HBD5-
LOGP-0.5593000000000004-
MOL_WEIGHT297.29600000000005g/mol
QED_SCORE0.47356407545291906-
ROTATABLE_BONDS3-
TPSA164.18999999999997A^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
 1.6374603727918098 -24.6517 4 0.33 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.1906893103294434 -22.6868 8 0.44 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.571610966863597 -26.4017 12 0.57 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.5959669276222557 -23.6443 10 0.77 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.049217149686972 -25.3455 11 0.52 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.608446794378311 -27.9146 10 0.50 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.361509766167529 -22.0905 12 0.71 - 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
335 1.6374603727918098 -1.16238 -24.6517 13 12 4 0.33 0.00 0.00 0.00 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.7 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
295 2.1906893103294434 -1.18283 -22.6868 9 14 8 0.44 0.20 0.20 0.25 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 33.6 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
347 2.571610966863597 -1.29978 -26.4017 8 16 12 0.57 0.60 0.80 0.80 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
T15 — T15 1 poses · report selection_import_t15
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
412 2.5959669276222557 -1.25601 -23.6443 10 16 10 0.77 - - - - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.4 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
362 3.049217149686972 -1.37348 -25.3455 8 15 11 0.52 0.60 0.80 0.80 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 29.4 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
344 3.608446794378311 -1.40534 -27.9146 11 14 10 0.50 0.57 0.80 0.80 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 27.6 Open pose
T10 — T10 1 poses · report selection_import_t10
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
246 4.361509766167529 -1.27482 -22.0905 15 13 12 0.71 0.38 0.36 0.45 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 23.7 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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