FAIRMol

OHD_MV-35

ID 2598

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: CC1(C)NC(N)=NC(=[NH2+])N1c1cccc(C(=O)NCc2ccc(Cl)cc2)c1

Formula: C19H22ClN6O+ | MW: 385.8790000000001

LogP: 0.8455000000000008 | TPSA: 108.34

HBA/HBD: 3/4 | RotB: 4

InChIKey: GJBHESAKVAMJRN-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×3 Metal chelator ×5 P-gp efflux flag

Functional group

Carbonyl Amide Primary amine Secondary amine ×2 Tertiary amine Chlorine Amidine ×2 Guanidine Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.900967-
DOCK_BASE_INTER_RANK-0.898434-
DOCK_BASE_INTER_RANK-0.997333-
DOCK_BASE_INTER_RANK-0.923170-
DOCK_BASE_INTER_RANK-1.179460-
DOCK_BASE_INTER_RANK-1.069040-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.303898-
DOCK_FINAL_RANK1.528770-
DOCK_FINAL_RANK2.893955-
DOCK_FINAL_RANK1.442812-
DOCK_FINAL_RANK2.027970-
DOCK_FINAL_RANK1.585766-
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_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:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2261-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
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_OVERLAP0.621266-
DOCK_MAX_CLASH_OVERLAP0.621224-
DOCK_MAX_CLASH_OVERLAP0.621236-
DOCK_MAX_CLASH_OVERLAP0.621230-
DOCK_MAX_CLASH_OVERLAP0.621346-
DOCK_MAX_CLASH_OVERLAP0.621190-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.484941-
DOCK_PRE_RANK1.552085-
DOCK_PRE_RANK1.258455-
DOCK_PRE_RANK2.847896-
DOCK_PRE_RANK1.384899-
DOCK_PRE_RANK1.978383-
DOCK_PRIMARY_POSE_ID10144-
DOCK_PRIMARY_POSE_ID14233-
DOCK_PRIMARY_POSE_ID10814-
DOCK_PRIMARY_POSE_ID4054-
DOCK_PRIMARY_POSE_ID12873-
DOCK_PRIMARY_POSE_ID7443-
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_t15-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t06-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN124;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:GLN165;C:GLY196;C:GLY197;C:GLY286;C:ILE226;C:ILE285;C:ILE288;C:LEU227;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_SCAFFOLD[NH2+]=C1N=CNCN1c1cccc(C(=O)NCc2ccccc2)c1-
DOCK_SCAFFOLD[NH2+]=C1N=CNCN1c1cccc(C(=O)NCc2ccccc2)c1-
DOCK_SCAFFOLD[NH2+]=C1N=CNCN1c1cccc(C(=O)NCc2ccccc2)c1-
DOCK_SCAFFOLD[NH2+]=C1N=CNCN1c1cccc(C(=O)NCc2ccccc2)c1-
DOCK_SCAFFOLD[NH2+]=C1N=CNCN1c1cccc(C(=O)NCc2ccccc2)c1-
DOCK_SCAFFOLD[NH2+]=C1N=CNCN1c1cccc(C(=O)NCc2ccccc2)c1-
DOCK_SCORE-24.246300-
DOCK_SCORE-22.747900-
DOCK_SCORE-32.427100-
DOCK_SCORE-24.266900-
DOCK_SCORE-26.812400-
DOCK_SCORE-27.110700-
DOCK_SCORE_INTER-31.845500-
DOCK_SCORE_INTER-24.257700-
DOCK_SCORE_INTER-24.326100-
DOCK_SCORE_INTER-28.864000-
DOCK_SCORE_INTER-26.928000-
DOCK_SCORE_INTER-24.925600-
DOCK_SCORE_INTER_KCAL-6.431645-
DOCK_SCORE_INTER_KCAL-5.793855-
DOCK_SCORE_INTER_KCAL-5.953380-
DOCK_SCORE_INTER_KCAL-7.606170-
DOCK_SCORE_INTER_KCAL-6.894051-
DOCK_SCORE_INTER_KCAL-5.810192-
DOCK_SCORE_INTER_NORM-0.900967-
DOCK_SCORE_INTER_NORM-1.179460-
DOCK_SCORE_INTER_NORM-0.997333-
DOCK_SCORE_INTER_NORM-0.898434-
DOCK_SCORE_INTER_NORM-0.923170-
DOCK_SCORE_INTER_NORM-1.069040-
DOCK_SCORE_INTRA-0.182706-
DOCK_SCORE_INTRA0.079847-
DOCK_SCORE_INTRA2.049600-
DOCK_SCORE_INTRA-0.009208-
DOCK_SCORE_INTRA1.975940-
DOCK_SCORE_INTRA-0.581671-
DOCK_SCORE_INTRA_KCAL-0.002199-
DOCK_SCORE_INTRA_KCAL0.471945-
DOCK_SCORE_INTRA_KCAL0.489539-
DOCK_SCORE_INTRA_KCAL0.019071-
DOCK_SCORE_INTRA_KCAL-0.043639-
DOCK_SCORE_INTRA_KCAL-0.138930-
DOCK_SCORE_INTRA_NORM0.075911-
DOCK_SCORE_INTRA_NORM0.073183-
DOCK_SCORE_INTRA_NORM-0.000341-
DOCK_SCORE_INTRA_NORM-0.021543-
DOCK_SCORE_INTRA_NORM-0.006767-
DOCK_SCORE_INTRA_NORM0.002957-
DOCK_SCORE_KCAL-5.433245-
DOCK_SCORE_KCAL-7.745083-
DOCK_SCORE_KCAL-6.475282-
DOCK_SCORE_KCAL-5.796052-
DOCK_SCORE_KCAL-6.404034-
DOCK_SCORE_KCAL-5.791132-
DOCK_SCORE_NORM-1.201000-
DOCK_SCORE_NORM-0.993051-
DOCK_SCORE_NORM-0.898775-
DOCK_SCORE_NORM-1.004100-
DOCK_SCORE_NORM-0.842516-
DOCK_SCORE_NORM-0.898010-
DOCK_SCORE_RESTR0.002037-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.201714-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.007471-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000075-
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_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_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H22ClN6O+-
DOCK_SOURCE_FORMULAC19H22ClN6O+-
DOCK_SOURCE_FORMULAC19H22ClN6O+-
DOCK_SOURCE_FORMULAC19H22ClN6O+-
DOCK_SOURCE_FORMULAC19H22ClN6O+-
DOCK_SOURCE_FORMULAC19H22ClN6O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP0.845500-
DOCK_SOURCE_LOGP0.845500-
DOCK_SOURCE_LOGP0.845500-
DOCK_SOURCE_LOGP0.845500-
DOCK_SOURCE_LOGP0.845500-
DOCK_SOURCE_LOGP0.845500-
DOCK_SOURCE_MW385.879000-
DOCK_SOURCE_MW385.879000-
DOCK_SOURCE_MW385.879000-
DOCK_SOURCE_MW385.879000-
DOCK_SOURCE_MW385.879000-
DOCK_SOURCE_MW385.879000-
DOCK_SOURCE_NAMEOHD_MV-35-
DOCK_SOURCE_NAMEOHD_MV-35-
DOCK_SOURCE_NAMEOHD_MV-35-
DOCK_SOURCE_NAMEOHD_MV-35-
DOCK_SOURCE_NAMEOHD_MV-35-
DOCK_SOURCE_NAMEOHD_MV-35-
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_TPSA108.340000-
DOCK_SOURCE_TPSA108.340000-
DOCK_SOURCE_TPSA108.340000-
DOCK_SOURCE_TPSA108.340000-
DOCK_SOURCE_TPSA108.340000-
DOCK_SOURCE_TPSA108.340000-
DOCK_STRAIN_DELTA25.898086-
DOCK_STRAIN_DELTA38.517687-
DOCK_STRAIN_DELTA32.800333-
DOCK_STRAIN_DELTA32.483908-
DOCK_STRAIN_DELTA31.643480-
DOCK_STRAIN_DELTA34.570993-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT19-
DOCK_TARGETT16-
DOCK_TARGETT15-
DOCK_TARGETT11-
DOCK_TARGETT21-
DOCK_TARGETT06-
EXACT_MASS385.15381342409Da
FORMULAC19H22ClN6O+-
HBA3-
HBD4-
LOGP0.8455000000000008-
MOL_WEIGHT385.8790000000001g/mol
QED_SCORE0.6251086440593268-
ROTATABLE_BONDS4-
TPSA108.34A^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
 1.3038984008126233 -22.7479 12 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.442811797237698 -24.2463 14 1.00 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.5287697057041165 -24.2669 13 1.00 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.5857660310626316 -32.4271 12 0.44 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.0279704215356813 -26.8124 16 0.76 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.8939554937463385 -27.1107 10 0.83 - 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
669 1.3038984008126233 -0.92317 -22.7479 1 21 12 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 32.5 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
675 1.442811797237698 -0.900967 -24.2463 8 16 14 1.00 0.42 0.44 0.50 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 38.5 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
658 1.5287697057041165 -0.898434 -24.2669 7 15 13 1.00 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 31.6 Open pose
T19 — T19 1 poses · report selection_import_t19
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
672 1.5857660310626316 -1.17946 -32.4271 9 15 12 0.44 0.08 0.20 0.25 - no geometry warning; 12 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 25.9 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
668 2.0279704215356813 -1.06904 -26.8124 5 18 16 0.76 0.60 0.75 0.75 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.6 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
649 2.8939554937463385 -0.997333 -27.1107 9 15 10 0.83 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.8 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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