FAIRMol

Z31122016

ID 433

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

SMILES: c1ccc(-c2cc3c(NC[C@H]4COc5ccccc5O4)ncnc3s2)cc1

Formula: C21H17N3O2S | MW: 375.4530000000001

LogP: 4.6102000000000025 | TPSA: 56.269999999999996

HBA/HBD: 6/1 | RotB: 4

InChIKey: SYZTWBPKCRNLCK-HNNXBMFYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Catechol ATP mimic pyrimidine H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Pyrimidine Thiophene Benzodioxane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.956266-
DOCK_BASE_INTER_RANK-1.101130-
DOCK_BASE_INTER_RANK-0.887128-
DOCK_BASE_INTER_RANK-1.167430-
DOCK_BASE_INTER_RANK-1.277970-
DOCK_BASE_INTER_RANK-0.734149-
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_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.497426-
DOCK_FINAL_RANK1.674029-
DOCK_FINAL_RANK0.518564-
DOCK_FINAL_RANK0.638155-
DOCK_FINAL_RANK-0.033466-
DOCK_FINAL_RANK2.482746-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.695007-
DOCK_MAX_CLASH_OVERLAP0.694997-
DOCK_MAX_CLASH_OVERLAP0.694899-
DOCK_MAX_CLASH_OVERLAP0.695078-
DOCK_MAX_CLASH_OVERLAP0.694882-
DOCK_MAX_CLASH_OVERLAP0.695019-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.484377-
DOCK_PRE_RANK1.648083-
DOCK_PRE_RANK0.489557-
DOCK_PRE_RANK0.609371-
DOCK_PRE_RANK-0.051297-
DOCK_PRE_RANK2.458768-
DOCK_PRIMARY_POSE_ID589-
DOCK_PRIMARY_POSE_ID2619-
DOCK_PRIMARY_POSE_ID3955-
DOCK_PRIMARY_POSE_ID4623-
DOCK_PRIMARY_POSE_ID5309-
DOCK_PRIMARY_POSE_ID13461-
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_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:LEU23;A:LEU28;A:LEU68;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:VAL116-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:GLY205;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1-
DOCK_SCORE-24.893700-
DOCK_SCORE-27.380200-
DOCK_SCORE-18.392300-
DOCK_SCORE-23.959600-
DOCK_SCORE-30.324300-
DOCK_SCORE-15.356500-
DOCK_SCORE_INTER-25.819200-
DOCK_SCORE_INTER-29.730600-
DOCK_SCORE_INTER-23.952500-
DOCK_SCORE_INTER-31.520600-
DOCK_SCORE_INTER-34.505300-
DOCK_SCORE_INTER-19.822000-
DOCK_SCORE_INTER_KCAL-6.166813-
DOCK_SCORE_INTER_KCAL-7.101035-
DOCK_SCORE_INTER_KCAL-5.720959-
DOCK_SCORE_INTER_KCAL-7.528569-
DOCK_SCORE_INTER_KCAL-8.241453-
DOCK_SCORE_INTER_KCAL-4.734405-
DOCK_SCORE_INTER_NORM-0.956266-
DOCK_SCORE_INTER_NORM-1.101130-
DOCK_SCORE_INTER_NORM-0.887128-
DOCK_SCORE_INTER_NORM-1.167430-
DOCK_SCORE_INTER_NORM-1.277970-
DOCK_SCORE_INTER_NORM-0.734149-
DOCK_SCORE_INTRA0.925459-
DOCK_SCORE_INTRA2.350400-
DOCK_SCORE_INTRA5.557890-
DOCK_SCORE_INTRA7.561020-
DOCK_SCORE_INTRA4.180930-
DOCK_SCORE_INTRA4.465490-
DOCK_SCORE_INTRA_KCAL0.221042-
DOCK_SCORE_INTRA_KCAL0.561384-
DOCK_SCORE_INTRA_KCAL1.327480-
DOCK_SCORE_INTRA_KCAL1.805919-
DOCK_SCORE_INTRA_KCAL0.998598-
DOCK_SCORE_INTRA_KCAL1.066564-
DOCK_SCORE_INTRA_NORM0.034276-
DOCK_SCORE_INTRA_NORM0.087052-
DOCK_SCORE_INTRA_NORM0.205848-
DOCK_SCORE_INTRA_NORM0.280038-
DOCK_SCORE_INTRA_NORM0.154849-
DOCK_SCORE_INTRA_NORM0.165388-
DOCK_SCORE_KCAL-5.945761-
DOCK_SCORE_KCAL-6.539651-
DOCK_SCORE_KCAL-4.392927-
DOCK_SCORE_KCAL-5.722655-
DOCK_SCORE_KCAL-7.242838-
DOCK_SCORE_KCAL-3.667839-
DOCK_SCORE_NORM-0.921990-
DOCK_SCORE_NORM-1.014080-
DOCK_SCORE_NORM-0.681198-
DOCK_SCORE_NORM-0.887392-
DOCK_SCORE_NORM-1.123120-
DOCK_SCORE_NORM-0.568760-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.002228-
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_NORM0.000083-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_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_FORMULAC21H17N3O2S-
DOCK_SOURCE_FORMULAC21H17N3O2S-
DOCK_SOURCE_FORMULAC21H17N3O2S-
DOCK_SOURCE_FORMULAC21H17N3O2S-
DOCK_SOURCE_FORMULAC21H17N3O2S-
DOCK_SOURCE_FORMULAC21H17N3O2S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
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_LOGP4.610200-
DOCK_SOURCE_LOGP4.610200-
DOCK_SOURCE_LOGP4.610200-
DOCK_SOURCE_LOGP4.610200-
DOCK_SOURCE_LOGP4.610200-
DOCK_SOURCE_LOGP4.610200-
DOCK_SOURCE_MW375.453000-
DOCK_SOURCE_MW375.453000-
DOCK_SOURCE_MW375.453000-
DOCK_SOURCE_MW375.453000-
DOCK_SOURCE_MW375.453000-
DOCK_SOURCE_MW375.453000-
DOCK_SOURCE_NAMEZ31122016-
DOCK_SOURCE_NAMEZ31122016-
DOCK_SOURCE_NAMEZ31122016-
DOCK_SOURCE_NAMEZ31122016-
DOCK_SOURCE_NAMEZ31122016-
DOCK_SOURCE_NAMEZ31122016-
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_TPSA56.270000-
DOCK_SOURCE_TPSA56.270000-
DOCK_SOURCE_TPSA56.270000-
DOCK_SOURCE_TPSA56.270000-
DOCK_SOURCE_TPSA56.270000-
DOCK_SOURCE_TPSA56.270000-
DOCK_STRAIN_DELTA8.662929-
DOCK_STRAIN_DELTA20.724789-
DOCK_STRAIN_DELTA22.883150-
DOCK_STRAIN_DELTA22.731003-
DOCK_STRAIN_DELTA13.924328-
DOCK_STRAIN_DELTA19.240997-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT20-
EXACT_MASS375.104147784Da
FORMULAC21H17N3O2S-
HBA6-
HBD1-
LOGP4.6102000000000025-
MOL_WEIGHT375.4530000000001g/mol
QED_SCORE0.5644364026743603-
ROTATABLE_BONDS4-
TPSA56.269999999999996A^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
 -0.0334663548568221 -30.3243 12 0.63 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.5185640276379698 -18.3923 12 0.57 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.6381548058350248 -23.9596 14 0.74 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.674028863819306 -27.3802 11 0.58 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.4827463131089225 -15.3565 5 0.62 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.497425920565252 -24.8937 8 0.38 - 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
568 -0.0334663548568221 -1.27797 -30.3243 8 13 12 0.63 0.50 0.40 0.60 - no geometry warning; 11 clashes; 1 severe cofactor-context clash 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
569 0.5185640276379698 -0.887128 -18.3923 1 15 12 0.57 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 22.9 Open pose
T07 — T07 1 poses · report selection_import_t07
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
560 0.6381548058350248 -1.16743 -23.9596 5 16 14 0.74 0.17 0.40 0.60 - no geometry warning; 12 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.7 Open pose
T04 — T04 1 poses · report selection_import_t04
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
586 1.674028863819306 -1.10113 -27.3802 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 14 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 20.7 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
582 2.4827463131089225 -0.734149 -15.3565 5 11 5 0.62 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash 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
589 2.497425920565252 -0.956266 -24.8937 4 12 8 0.38 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash 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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