FAIRMol

OHD_ACDS_43

ID 332

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

SMILES: COc1ccc(C(=O)NCC(c2c[nH]c3cc(Br)ccc23)c2c[nH]c3cc(Br)ccc23)cc1

Formula: C26H21Br2N3O2 | MW: 567.2810000000002

LogP: 6.744700000000004 | TPSA: 69.91

HBA/HBD: 2/3 | RotB: 6

InChIKey: STZUFABVENNPIX-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Bromine ×2 Aryl ether Ether

Ring system

Benzene ×3 Indole ×2 Pyrrole ×2 Isoindole ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.812756-
DOCK_BASE_INTER_RANK-0.807919-
DOCK_BASE_INTER_RANK-0.819831-
DOCK_BASE_INTER_RANK-0.831189-
DOCK_BASE_INTER_RANK-0.725747-
DOCK_BASE_INTER_RANK-0.731476-
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_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK2.011150-
DOCK_FINAL_RANK2.821426-
DOCK_FINAL_RANK1.980183-
DOCK_FINAL_RANK1.009313-
DOCK_FINAL_RANK1.029287-
DOCK_FINAL_RANK3.600137-
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:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
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:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
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:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
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_OVERLAP0.636179-
DOCK_MAX_CLASH_OVERLAP0.636044-
DOCK_MAX_CLASH_OVERLAP0.636066-
DOCK_MAX_CLASH_OVERLAP0.636202-
DOCK_MAX_CLASH_OVERLAP0.636161-
DOCK_MAX_CLASH_OVERLAP0.660177-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.982435-
DOCK_PRE_RANK2.792137-
DOCK_PRE_RANK1.949303-
DOCK_PRE_RANK0.987701-
DOCK_PRE_RANK1.004847-
DOCK_PRE_RANK3.573559-
DOCK_PRIMARY_POSE_ID670-
DOCK_PRIMARY_POSE_ID1350-
DOCK_PRIMARY_POSE_ID2030-
DOCK_PRIMARY_POSE_ID6088-
DOCK_PRIMARY_POSE_ID7445-
DOCK_PRIMARY_POSE_ID10837-
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_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:VAL156;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ARG52;A:ASN125;A:ASP127;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1ccccc1-
DOCK_SCORE-24.489000-
DOCK_SCORE-24.623100-
DOCK_SCORE-21.986000-
DOCK_SCORE-25.140400-
DOCK_SCORE-19.866000-
DOCK_SCORE-21.611400-
DOCK_SCORE_INTER-26.820900-
DOCK_SCORE_INTER-26.661300-
DOCK_SCORE_INTER-27.054400-
DOCK_SCORE_INTER-27.429200-
DOCK_SCORE_INTER-23.949600-
DOCK_SCORE_INTER-24.138700-
DOCK_SCORE_INTER_KCAL-6.406065-
DOCK_SCORE_INTER_KCAL-6.367945-
DOCK_SCORE_INTER_KCAL-6.461835-
DOCK_SCORE_INTER_KCAL-6.551355-
DOCK_SCORE_INTER_KCAL-5.720266-
DOCK_SCORE_INTER_KCAL-5.765432-
DOCK_SCORE_INTER_NORM-0.812756-
DOCK_SCORE_INTER_NORM-0.807919-
DOCK_SCORE_INTER_NORM-0.819831-
DOCK_SCORE_INTER_NORM-0.831189-
DOCK_SCORE_INTER_NORM-0.725747-
DOCK_SCORE_INTER_NORM-0.731476-
DOCK_SCORE_INTRA2.331900-
DOCK_SCORE_INTRA2.038290-
DOCK_SCORE_INTRA5.068380-
DOCK_SCORE_INTRA2.288800-
DOCK_SCORE_INTRA4.083620-
DOCK_SCORE_INTRA2.527300-
DOCK_SCORE_INTRA_KCAL0.556965-
DOCK_SCORE_INTRA_KCAL0.486837-
DOCK_SCORE_INTRA_KCAL1.210562-
DOCK_SCORE_INTRA_KCAL0.546671-
DOCK_SCORE_INTRA_KCAL0.975356-
DOCK_SCORE_INTRA_KCAL0.603635-
DOCK_SCORE_INTRA_NORM0.070664-
DOCK_SCORE_INTRA_NORM0.061766-
DOCK_SCORE_INTRA_NORM0.153587-
DOCK_SCORE_INTRA_NORM0.069358-
DOCK_SCORE_INTRA_NORM0.123746-
DOCK_SCORE_INTRA_NORM0.076585-
DOCK_SCORE_KCAL-5.849100-
DOCK_SCORE_KCAL-5.881129-
DOCK_SCORE_KCAL-5.251268-
DOCK_SCORE_KCAL-6.004684-
DOCK_SCORE_KCAL-4.744915-
DOCK_SCORE_KCAL-5.161796-
DOCK_SCORE_NORM-0.742092-
DOCK_SCORE_NORM-0.746153-
DOCK_SCORE_NORM-0.666244-
DOCK_SCORE_NORM-0.761832-
DOCK_SCORE_NORM-0.602001-
DOCK_SCORE_NORM-0.654892-
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_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_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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H21Br2N3O2-
DOCK_SOURCE_FORMULAC26H21Br2N3O2-
DOCK_SOURCE_FORMULAC26H21Br2N3O2-
DOCK_SOURCE_FORMULAC26H21Br2N3O2-
DOCK_SOURCE_FORMULAC26H21Br2N3O2-
DOCK_SOURCE_FORMULAC26H21Br2N3O2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP6.744700-
DOCK_SOURCE_LOGP6.744700-
DOCK_SOURCE_LOGP6.744700-
DOCK_SOURCE_LOGP6.744700-
DOCK_SOURCE_LOGP6.744700-
DOCK_SOURCE_LOGP6.744700-
DOCK_SOURCE_MW567.281000-
DOCK_SOURCE_MW567.281000-
DOCK_SOURCE_MW567.281000-
DOCK_SOURCE_MW567.281000-
DOCK_SOURCE_MW567.281000-
DOCK_SOURCE_MW567.281000-
DOCK_SOURCE_NAMEOHD_ACDS_43-
DOCK_SOURCE_NAMEOHD_ACDS_43-
DOCK_SOURCE_NAMEOHD_ACDS_43-
DOCK_SOURCE_NAMEOHD_ACDS_43-
DOCK_SOURCE_NAMEOHD_ACDS_43-
DOCK_SOURCE_NAMEOHD_ACDS_43-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA69.910000-
DOCK_SOURCE_TPSA69.910000-
DOCK_SOURCE_TPSA69.910000-
DOCK_SOURCE_TPSA69.910000-
DOCK_SOURCE_TPSA69.910000-
DOCK_SOURCE_TPSA69.910000-
DOCK_STRAIN_DELTA22.683799-
DOCK_STRAIN_DELTA23.073542-
DOCK_STRAIN_DELTA24.127110-
DOCK_STRAIN_DELTA17.333152-
DOCK_STRAIN_DELTA19.597226-
DOCK_STRAIN_DELTA21.184782-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT16-
EXACT_MASS565.0000511119999Da
FORMULAC26H21Br2N3O2-
HBA2-
HBD3-
LOGP6.744700000000004-
MOL_WEIGHT567.2810000000002g/mol
QED_SCORE0.21276995245874478-
ROTATABLE_BONDS6-
TPSA69.91A^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
T09 T09 selection_import_t09 1
native pose available
 1.0093134405763016 -25.1404 17 0.81 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.0292874213295586 -19.866 14 0.78 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.980183038666091 -21.986 15 0.75 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.0111501647750085 -24.489 17 0.81 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.821425740851846 -24.6231 19 0.90 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.600137180462383 -21.6114 11 0.92 - Best 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
670 1.0093134405763016 -0.831189 -25.1404 2 19 17 0.81 0.29 0.33 0.33 - no geometry warning; 13 clashes; 2 protein contact clashes 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
671 1.0292874213295586 -0.725747 -19.866 1 23 14 0.78 0.00 0.00 0.00 - no geometry warning; 10 clashes; 4 protein contact clashes 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
675 1.980183038666091 -0.819831 -21.986 2 17 15 0.75 0.29 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.1 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
670 2.0111501647750085 -0.812756 -24.489 4 20 17 0.81 0.60 0.60 0.60 - no geometry warning; 14 clashes; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.7 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
672 2.821425740851846 -0.807919 -24.6231 3 19 19 0.90 0.40 0.40 0.40 - no geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.1 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
672 3.600137180462383 -0.731476 -21.6114 3 15 11 0.92 - - - - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.2 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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