FAIRMol

Z29467292

ID 1916

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: O/C(=N\c1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1

Formula: C16H11N7OS | MW: 349.3790000000001

LogP: 2.817100000000001 | TPSA: 101.97

HBA/HBD: 7/1 | RotB: 4

InChIKey: LBULVQIAQUOMQZ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×7 H-bond donor Gatekeeper aromatic Metal chelator

Functional group

Imine

Ring system

Benzene Pyridine Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.032910-
DOCK_BASE_INTER_RANK-1.133980-
DOCK_BASE_INTER_RANK-1.270920-
DOCK_BASE_INTER_RANK-1.115740-
DOCK_BASE_INTER_RANK-1.061050-
DOCK_BASE_INTER_RANK-0.836819-
DOCK_BASE_INTER_RANK-1.027040-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.664669-
DOCK_FINAL_RANK3.449136-
DOCK_FINAL_RANK4.194232-
DOCK_FINAL_RANK2.297299-
DOCK_FINAL_RANK3.413208-
DOCK_FINAL_RANK4.214149-
DOCK_FINAL_RANK4.602547-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ARG2871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.653066-
DOCK_MAX_CLASH_OVERLAP0.653067-
DOCK_MAX_CLASH_OVERLAP0.652774-
DOCK_MAX_CLASH_OVERLAP0.652723-
DOCK_MAX_CLASH_OVERLAP0.652854-
DOCK_MAX_CLASH_OVERLAP0.664294-
DOCK_MAX_CLASH_OVERLAP0.652835-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.610591-
DOCK_PRE_RANK3.399876-
DOCK_PRE_RANK4.163484-
DOCK_PRE_RANK2.273756-
DOCK_PRE_RANK3.382970-
DOCK_PRE_RANK4.190190-
DOCK_PRE_RANK4.586657-
DOCK_PRIMARY_POSE_ID2680-
DOCK_PRIMARY_POSE_ID3357-
DOCK_PRIMARY_POSE_ID5378-
DOCK_PRIMARY_POSE_ID6751-
DOCK_PRIMARY_POSE_ID10795-
DOCK_PRIMARY_POSE_ID13528-
DOCK_PRIMARY_POSE_ID14218-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:THR195;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLU138;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU136;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDC(=Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1-
DOCK_SCORE-32.323800-
DOCK_SCORE-28.614100-
DOCK_SCORE-24.864500-
DOCK_SCORE-21.834800-
DOCK_SCORE-23.291100-
DOCK_SCORE-15.409400-
DOCK_SCORE-25.775800-
DOCK_SCORE_INTER-25.822800-
DOCK_SCORE_INTER-28.349600-
DOCK_SCORE_INTER-31.773100-
DOCK_SCORE_INTER-27.893600-
DOCK_SCORE_INTER-26.526200-
DOCK_SCORE_INTER-20.920500-
DOCK_SCORE_INTER-25.675900-
DOCK_SCORE_INTER_KCAL-6.167672-
DOCK_SCORE_INTER_KCAL-6.771189-
DOCK_SCORE_INTER_KCAL-7.588878-
DOCK_SCORE_INTER_KCAL-6.662275-
DOCK_SCORE_INTER_KCAL-6.335677-
DOCK_SCORE_INTER_KCAL-4.996778-
DOCK_SCORE_INTER_KCAL-6.132586-
DOCK_SCORE_INTER_NORM-1.032910-
DOCK_SCORE_INTER_NORM-1.133980-
DOCK_SCORE_INTER_NORM-1.270920-
DOCK_SCORE_INTER_NORM-1.115740-
DOCK_SCORE_INTER_NORM-1.061050-
DOCK_SCORE_INTER_NORM-0.836819-
DOCK_SCORE_INTER_NORM-1.027040-
DOCK_SCORE_INTRA-6.500960-
DOCK_SCORE_INTRA-0.264554-
DOCK_SCORE_INTRA6.908580-
DOCK_SCORE_INTRA6.058760-
DOCK_SCORE_INTRA3.235050-
DOCK_SCORE_INTRA5.511120-
DOCK_SCORE_INTRA-0.099878-
DOCK_SCORE_INTRA_KCAL-1.552728-
DOCK_SCORE_INTRA_KCAL-0.063188-
DOCK_SCORE_INTRA_KCAL1.650087-
DOCK_SCORE_INTRA_KCAL1.447111-
DOCK_SCORE_INTRA_KCAL0.772679-
DOCK_SCORE_INTRA_KCAL1.316309-
DOCK_SCORE_INTRA_KCAL-0.023855-
DOCK_SCORE_INTRA_NORM-0.260038-
DOCK_SCORE_INTRA_NORM-0.010582-
DOCK_SCORE_INTRA_NORM0.276343-
DOCK_SCORE_INTRA_NORM0.242350-
DOCK_SCORE_INTRA_NORM0.129402-
DOCK_SCORE_INTRA_NORM0.220445-
DOCK_SCORE_INTRA_NORM-0.003995-
DOCK_SCORE_KCAL-7.720410-
DOCK_SCORE_KCAL-6.834363-
DOCK_SCORE_KCAL-5.938786-
DOCK_SCORE_KCAL-5.215155-
DOCK_SCORE_KCAL-5.562986-
DOCK_SCORE_KCAL-3.680474-
DOCK_SCORE_KCAL-6.156447-
DOCK_SCORE_NORM-1.292950-
DOCK_SCORE_NORM-1.144570-
DOCK_SCORE_NORM-0.994579-
DOCK_SCORE_NORM-0.873394-
DOCK_SCORE_NORM-0.931645-
DOCK_SCORE_NORM-0.616375-
DOCK_SCORE_NORM-1.031030-
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_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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
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_HBA7.000000-
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_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.817100-
DOCK_SOURCE_LOGP2.817100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_NAMEZ29467292-
DOCK_SOURCE_NAMEZ29467292-
DOCK_SOURCE_NAMEZ29467292-
DOCK_SOURCE_NAMEZ29467292-
DOCK_SOURCE_NAMEZ29467292-
DOCK_SOURCE_NAMEZ29467292-
DOCK_SOURCE_NAMEZ29467292-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA101.970000-
DOCK_SOURCE_TPSA101.970000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA98.480000-
DOCK_STRAIN_DELTA36.735953-
DOCK_STRAIN_DELTA34.409246-
DOCK_STRAIN_DELTA24.040649-
DOCK_STRAIN_DELTA18.900427-
DOCK_STRAIN_DELTA23.706654-
DOCK_STRAIN_DELTA19.226000-
DOCK_STRAIN_DELTA11.947790-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT16-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS349.0745789720001Da
FORMULAC16H11N7OS-
HBA7-
HBD1-
LOGP2.817100000000001-
MOL_WEIGHT349.3790000000001g/mol
QED_SCORE0.448866396085342-
ROTATABLE_BONDS4-
TPSA101.97A^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
T10 T10 selection_import_t10 1
native pose available
 2.297298822677387 -21.8348 16 0.94 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.664669471635406 -32.3238 11 0.58 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.413208291730832 -23.2911 5 0.42 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.4491358016340006 -28.6141 10 0.59 - Best pose
T08 T08 selection_import_t08 1
native pose available
 4.194231666647193 -24.8645 7 0.37 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.214149267054125 -15.4094 5 0.62 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.602546806562358 -25.7758 11 0.79 - Best pose
T10 — T10 1 poses · report selection_import_t10
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
655 2.297298822677387 -1.11574 -21.8348 16 18 16 0.94 0.54 0.64 0.73 - no geometry warning; 7 clashes; 16 protein contact clashes 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
647 2.664669471635406 -1.03291 -32.3238 3 12 11 0.58 0.17 0.20 0.40 - no geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 36.7 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
630 3.413208291730832 -1.06105 -23.2911 9 12 5 0.42 - - - - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 23.7 Open pose
T05 — T05 1 poses · report selection_import_t05
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
647 3.4491358016340006 -1.13398 -28.6141 10 14 10 0.59 0.14 0.17 0.60 - no geometry warning; 8 clashes; 3 protein clashes; 1 cofactor-context clash; high strain Δ 34.4 Open 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
637 4.194231666647193 -1.27092 -24.8645 8 12 7 0.37 0.17 0.20 0.60 - no geometry warning; 8 clashes; 3 protein clashes; 2 cofactor-context clashes; moderate strain Δ 24.0 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
649 4.214149267054125 -0.836819 -15.4094 10 9 5 0.62 0.00 0.00 0.00 - no geometry warning; 10 clashes; 3 protein clashes 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
660 4.602546806562358 -1.02704 -25.7758 14 14 11 0.79 0.75 0.67 0.75 - no geometry warning; 9 clashes; 3 protein clashes 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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