FAIRMol

KB_Leish_74

ID 489

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

SMILES: COc1ccc2ncc(Cl)c(CC[N@H+]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCS5)[C@@H](O)C3)c2n1

Formula: C23H28ClN5O3S+2 | MW: 490.02900000000034

LogP: 0.45300000000000107 | TPSA: 98.41000000000001

HBA/HBD: 7/3 | RotB: 7

InChIKey: MBNJLJBABAOROR-HKUYNNGSSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3

Functional group

Alcohol Chlorine Aryl ether ×2 Sulfide Ether ×2

Ring system

Pyridine ×3 Piperidine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.742114-
DOCK_BASE_INTER_RANK-0.729766-
DOCK_BASE_INTER_RANK-0.922441-
DOCK_BASE_INTER_RANK-1.133390-
DOCK_BASE_INTER_RANK-0.674713-
DOCK_BASE_INTER_RANK-0.929200-
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_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK4.917194-
DOCK_FINAL_RANK2.705158-
DOCK_FINAL_RANK2.790660-
DOCK_FINAL_RANK1.612871-
DOCK_FINAL_RANK1.080466-
DOCK_FINAL_RANK2.510529-
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:ALA341-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
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_OVERLAP0.654953-
DOCK_MAX_CLASH_OVERLAP0.654372-
DOCK_MAX_CLASH_OVERLAP0.655036-
DOCK_MAX_CLASH_OVERLAP0.655055-
DOCK_MAX_CLASH_OVERLAP0.654987-
DOCK_MAX_CLASH_OVERLAP0.654983-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.435392-
DOCK_PRE_RANK2.706251-
DOCK_PRE_RANK0.967384-
DOCK_PRE_RANK4.866323-
DOCK_PRE_RANK2.651980-
DOCK_PRE_RANK2.446838-
DOCK_PRIMARY_POSE_ID161-
DOCK_PRIMARY_POSE_ID4893-
DOCK_PRIMARY_POSE_ID13036-
DOCK_PRIMARY_POSE_ID828-
DOCK_PRIMARY_POSE_ID10270-
DOCK_PRIMARY_POSE_ID3507-
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_t02-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LYS13;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:ASN245;A:ASN91;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCAFFOLDc1cnc2c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)ccnc2c1-
DOCK_SCORE-30.958600-
DOCK_SCORE-16.674400-
DOCK_SCORE-22.838700-
DOCK_SCORE-18.120400-
DOCK_SCORE-26.111500-
DOCK_SCORE-32.230100-
DOCK_SCORE_INTER-30.440600-
DOCK_SCORE_INTER-30.663600-
DOCK_SCORE_INTER-24.082300-
DOCK_SCORE_INTER-24.489800-
DOCK_SCORE_INTER-22.265500-
DOCK_SCORE_INTER-37.401900-
DOCK_SCORE_INTER_KCAL-5.849291-
DOCK_SCORE_INTER_KCAL-7.270616-
DOCK_SCORE_INTER_KCAL-8.933294-
DOCK_SCORE_INTER_KCAL-5.751961-
DOCK_SCORE_INTER_KCAL-7.323878-
DOCK_SCORE_INTER_KCAL-5.318026-
DOCK_SCORE_INTER_NORM-0.674713-
DOCK_SCORE_INTER_NORM-0.929200-
DOCK_SCORE_INTER_NORM-0.729766-
DOCK_SCORE_INTER_NORM-0.922441-
DOCK_SCORE_INTER_NORM-1.133390-
DOCK_SCORE_INTER_NORM-0.742114-
DOCK_SCORE_INTRA4.994240-
DOCK_SCORE_INTRA1.651100-
DOCK_SCORE_INTRA4.552130-
DOCK_SCORE_INTRA5.171850-
DOCK_SCORE_INTRA-0.518079-
DOCK_SCORE_INTRA4.145170-
DOCK_SCORE_INTRA_KCAL0.394359-
DOCK_SCORE_INTRA_KCAL0.990057-
DOCK_SCORE_INTRA_KCAL1.192854-
DOCK_SCORE_INTRA_KCAL1.235276-
DOCK_SCORE_INTRA_KCAL-0.123741-
DOCK_SCORE_INTRA_KCAL1.087258-
DOCK_SCORE_INTRA_NORM0.151341-
DOCK_SCORE_INTRA_NORM0.125611-
DOCK_SCORE_INTRA_NORM0.137943-
DOCK_SCORE_INTRA_NORM0.156723-
DOCK_SCORE_INTRA_NORM0.050033-
DOCK_SCORE_INTRA_NORM-0.015699-
DOCK_SCORE_KCAL-7.698030-
DOCK_SCORE_KCAL-3.982614-
DOCK_SCORE_KCAL-6.236627-
DOCK_SCORE_KCAL-4.327985-
DOCK_SCORE_KCAL-7.394338-
DOCK_SCORE_KCAL-5.454932-
DOCK_SCORE_NORM-0.549102-
DOCK_SCORE_NORM-0.938140-
DOCK_SCORE_NORM-0.505286-
DOCK_SCORE_NORM-0.791257-
DOCK_SCORE_NORM-0.976670-
DOCK_SCORE_NORM-0.692081-
DOCK_SCORE_RESTR2.413610-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.073140-
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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_FORMULAC23H28ClN5O3S+2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_LOGP0.453000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_MW490.029000-
DOCK_SOURCE_NAMEKB_Leish_74-
DOCK_SOURCE_NAMEKB_Leish_74-
DOCK_SOURCE_NAMEKB_Leish_74-
DOCK_SOURCE_NAMEKB_Leish_74-
DOCK_SOURCE_NAMEKB_Leish_74-
DOCK_SOURCE_NAMEKB_Leish_74-
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_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_SOURCE_TPSA98.410000-
DOCK_STRAIN_DELTA35.199190-
DOCK_STRAIN_DELTA36.308859-
DOCK_STRAIN_DELTA60.724713-
DOCK_STRAIN_DELTA83.951007-
DOCK_STRAIN_DELTA41.107214-
DOCK_STRAIN_DELTA49.734248-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT16-
DOCK_TARGETT20-
DOCK_TARGETT08-
DOCK_TARGETT02-
EXACT_MASS489.15904127618Da
FORMULAC23H28ClN5O3S+2-
HBA7-
HBD3-
LOGP0.45300000000000107-
MOL_WEIGHT490.02900000000034g/mol
QED_SCORE0.44306384823589756-
ROTATABLE_BONDS7-
TPSA98.41000000000001A^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
T08 T08 selection_import_t08 1
native pose available
 1.0804660863987474 -32.2301 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.6128707896292922 -16.6744 14 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.510529411188911 -30.9586 13 0.62 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.705157701572275 -22.8387 8 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.790660377029075 -26.1115 15 0.71 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.917193696953781 -18.1204 8 1.00 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
152 1.0804660863987474 -1.13339 -32.2301 8 17 14 0.74 0.50 0.40 0.40 - no geometry warning; 14 clashes; 4 protein contact clashes; 5 cofactor-context clashes; high strain Δ 60.7 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
121 1.6128707896292922 -0.729766 -16.6744 1 19 14 0.67 0.00 0.00 0.25 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 84.0 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
150 2.510529411188911 -0.922441 -30.9586 5 17 13 0.62 0.00 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 41.1 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
105 2.705157701572275 -0.742114 -22.8387 4 15 8 0.67 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.3 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
161 2.790660377029075 -0.9292 -26.1115 3 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 49.7 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
157 4.917193696953781 -0.674713 -18.1204 4 10 8 1.00 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 35.2 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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