FAIRMol

OHD_Leishmania_216

ID 574

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

SMILES: [H]/N=C(NCCCCCCNC(=[NH2+])/N=C(/N)Nc1ccc(Cl)cc1)/[NH+]=C(/N)Nc1ccc(Cl)cc1

Formula: C22H32Cl2N10+2 | MW: 507.47400000000016

LogP: 0.016870000000003993 | TPSA: 175.93000000000004

HBA/HBD: 1/9 | RotB: 9

InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×9 Gatekeeper aromatic ×2 Ionizable base ×8 Metal chelator ×8 Lipinski HMW fragment ×2

Functional group

Primary amine ×2 Secondary amine ×4 Chlorine ×2 Amidine ×4 Guanidine ×2 Imine ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.847987-
DOCK_BASE_INTER_RANK-0.674053-
DOCK_BASE_INTER_RANK-0.804264-
DOCK_BASE_INTER_RANK-0.643719-
DOCK_BASE_INTER_RANK-0.690631-
DOCK_BASE_INTER_RANK-0.699249-
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_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.373266-
DOCK_FINAL_RANK2.127608-
DOCK_FINAL_RANK3.217567-
DOCK_FINAL_RANK3.551264-
DOCK_FINAL_RANK3.668542-
DOCK_FINAL_RANK3.879126-
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:ALA2091-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP231-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
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:PRO271-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER4101-
DOCK_IFP::A:SER761-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR571-
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:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
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_INTRA_OUTLIER_SIDElow-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_INTRA_OUTLIER_SIDEhigh-
DOCK_MAX_CLASH_OVERLAP0.612786-
DOCK_MAX_CLASH_OVERLAP0.612883-
DOCK_MAX_CLASH_OVERLAP0.612151-
DOCK_MAX_CLASH_OVERLAP0.612898-
DOCK_MAX_CLASH_OVERLAP0.612142-
DOCK_MAX_CLASH_OVERLAP0.612229-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.253783-
DOCK_PRE_RANK2.011739-
DOCK_PRE_RANK3.153117-
DOCK_PRE_RANK3.458982-
DOCK_PRE_RANK3.567037-
DOCK_PRE_RANK3.657689-
DOCK_PRIMARY_POSE_ID21-
DOCK_PRIMARY_POSE_ID3405-
DOCK_PRIMARY_POSE_ID6790-
DOCK_PRIMARY_POSE_ID8827-
DOCK_PRIMARY_POSE_ID9493-
DOCK_PRIMARY_POSE_ID10172-
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_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ARG50;A:ASN20;A:ASP23;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:LYS51;A:SER282;A:SER410;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP71;B:GLU82;B:GLY214;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:TRP81;A:VAL88-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCORE-30.852700-
DOCK_SCORE-20.272400-
DOCK_SCORE-40.067600-
DOCK_SCORE-29.110900-
DOCK_SCORE-36.144900-
DOCK_SCORE-10.184700-
DOCK_SCORE_INTER-28.831500-
DOCK_SCORE_INTER-22.917800-
DOCK_SCORE_INTER-27.345000-
DOCK_SCORE_INTER-21.886400-
DOCK_SCORE_INTER-23.481500-
DOCK_SCORE_INTER-23.774500-
DOCK_SCORE_INTER_KCAL-6.886288-
DOCK_SCORE_INTER_KCAL-5.473825-
DOCK_SCORE_INTER_KCAL-6.531244-
DOCK_SCORE_INTER_KCAL-5.227479-
DOCK_SCORE_INTER_KCAL-5.608462-
DOCK_SCORE_INTER_KCAL-5.678444-
DOCK_SCORE_INTER_NORM-0.847987-
DOCK_SCORE_INTER_NORM-0.674053-
DOCK_SCORE_INTER_NORM-0.804264-
DOCK_SCORE_INTER_NORM-0.643719-
DOCK_SCORE_INTER_NORM-0.690631-
DOCK_SCORE_INTER_NORM-0.699249-
DOCK_SCORE_INTRA-2.021190-
DOCK_SCORE_INTRA0.221109-
DOCK_SCORE_INTRA-12.722700-
DOCK_SCORE_INTRA-7.224500-
DOCK_SCORE_INTRA-12.663400-
DOCK_SCORE_INTRA13.589800-
DOCK_SCORE_INTRA_KCAL-0.482753-
DOCK_SCORE_INTRA_KCAL0.052811-
DOCK_SCORE_INTRA_KCAL-3.038766-
DOCK_SCORE_INTRA_KCAL-1.725543-
DOCK_SCORE_INTRA_KCAL-3.024602-
DOCK_SCORE_INTRA_KCAL3.245869-
DOCK_SCORE_INTRA_NORM-0.059447-
DOCK_SCORE_INTRA_NORM0.006503-
DOCK_SCORE_INTRA_NORM-0.374196-
DOCK_SCORE_INTRA_NORM-0.212485-
DOCK_SCORE_INTRA_NORM-0.372453-
DOCK_SCORE_INTRA_NORM0.399699-
DOCK_SCORE_KCAL-7.369044-
DOCK_SCORE_KCAL-4.841982-
DOCK_SCORE_KCAL-9.569986-
DOCK_SCORE_KCAL-6.953022-
DOCK_SCORE_KCAL-8.633065-
DOCK_SCORE_KCAL-2.432575-
DOCK_SCORE_NORM-0.907433-
DOCK_SCORE_NORM-0.596247-
DOCK_SCORE_NORM-1.178460-
DOCK_SCORE_NORM-0.856204-
DOCK_SCORE_NORM-1.063080-
DOCK_SCORE_NORM-0.299549-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR2.424260-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.071302-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
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_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_STRAIN_DELTA63.094240-
DOCK_STRAIN_DELTA61.759207-
DOCK_STRAIN_DELTA41.439550-
DOCK_STRAIN_DELTA52.830512-
DOCK_STRAIN_DELTA56.373995-
DOCK_STRAIN_DELTA99.447595-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS506.2177492241801Da
FORMULAC22H32Cl2N10+2-
HBA1-
HBD9-
LOGP0.016870000000003993-
MOL_WEIGHT507.47400000000016g/mol
QED_SCORE0.13129601204656385-
ROTATABLE_BONDS9-
TPSA175.93000000000004A^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
T06 T06 selection_import_t06 1
native pose available
 2.12760785989158 -20.2724 17 0.81 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.217566756165316 -40.0676 15 0.83 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.373265679005148 -30.8527 15 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.5512641058779364 -29.1109 7 0.47 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.6685424933076622 -36.1449 11 0.85 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.879126022909026 -10.1847 10 0.83 - Best 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
19 2.12760785989158 -0.674053 -20.2724 3 22 17 0.81 0.00 0.00 0.00 - no geometry warning; 10 clashes; 10 protein contact clashes; 3 cofactor-context clashes; high strain Δ 61.8 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
16 3.217566756165316 -0.804264 -40.0676 6 21 15 0.83 0.60 0.60 0.75 - no geometry warning; 9 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 41.4 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
21 3.373265679005148 -0.847987 -30.8527 4 20 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 63.1 Open pose
T14 — T14 1 poses · report selection_import_t14
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
19 3.5512641058779364 -0.643719 -29.1109 7 19 7 0.47 0.00 0.00 0.20 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 52.8 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
7 3.6685424933076622 -0.690631 -36.1449 5 18 11 0.85 - - - - no geometry warning; 12 clashes; 2 protein clashes; very favorable intra outlier; high strain Δ 56.4 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
7 3.879126022909026 -0.699249 -10.1847 5 16 10 0.83 - - - - no geometry warning; 10 clashes; 2 protein clashes; high normalized intra; high strain Δ 99.4 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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