FAIRMol

MK179

ID 767

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

SMILES: S=c1cc(-c2ccc(OCCN3CCN(c4ncnc5nc[nH]c45)CC3)cc2)ss1

Formula: C20H20N6OS3 | MW: 456.6220000000002

LogP: 4.073390000000003 | TPSA: 70.17

HBA/HBD: 9/1 | RotB: 6

InChIKey: GVOBVVZMQGWILZ-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

ATP mimic pyrimidine H-bond acceptor N ×6 H-bond acceptor O H-bond donor Gatekeeper aromatic β-Turn mimetic ×2 P-gp efflux flag ×2

Functional group

Tertiary amine ×2 Aryl ether Ether

Ring system

Benzene Imidazole Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.929606-
DOCK_BASE_INTER_RANK-0.914004-
DOCK_BASE_INTER_RANK-0.940660-
DOCK_BASE_INTER_RANK-0.831348-
DOCK_BASE_INTER_RANK-0.838018-
DOCK_BASE_INTER_RANK-0.812190-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.259195-
DOCK_FINAL_RANK1.479920-
DOCK_FINAL_RANK4.964386-
DOCK_FINAL_RANK1.434960-
DOCK_FINAL_RANK2.961880-
DOCK_FINAL_RANK2.139385-
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:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR461-
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_MAX_CLASH_OVERLAP0.736857-
DOCK_MAX_CLASH_OVERLAP0.736868-
DOCK_MAX_CLASH_OVERLAP0.702824-
DOCK_MAX_CLASH_OVERLAP0.736906-
DOCK_MAX_CLASH_OVERLAP0.702844-
DOCK_MAX_CLASH_OVERLAP0.736798-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.226755-
DOCK_PRE_RANK1.456583-
DOCK_PRE_RANK4.918150-
DOCK_PRE_RANK1.400854-
DOCK_PRE_RANK2.911317-
DOCK_PRE_RANK2.111139-
DOCK_PRIMARY_POSE_ID995-
DOCK_PRIMARY_POSE_ID1673-
DOCK_PRIMARY_POSE_ID8329-
DOCK_PRIMARY_POSE_ID9111-
DOCK_PRIMARY_POSE_ID9872-
DOCK_PRIMARY_POSE_ID13837-
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_t03-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR180;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDS=c1cc(-c2ccc(OCCN3CCN(c4ncnc5nc[nH]c45)CC3)cc2)ss1-
DOCK_SCAFFOLDS=c1cc(-c2ccc(OCCN3CCN(c4ncnc5nc[nH]c45)CC3)cc2)ss1-
DOCK_SCAFFOLDS=c1cc(-c2ccc(OCCN3CCN(c4ncnc5[nH]cnc45)CC3)cc2)ss1-
DOCK_SCAFFOLDS=c1cc(-c2ccc(OCCN3CCN(c4ncnc5nc[nH]c45)CC3)cc2)ss1-
DOCK_SCAFFOLDS=c1cc(-c2ccc(OCCN3CCN(c4ncnc5[nH]cnc45)CC3)cc2)ss1-
DOCK_SCAFFOLDS=c1cc(-c2ccc(OCCN3CCN(c4ncnc5nc[nH]c45)CC3)cc2)ss1-
DOCK_SCORE-25.003800-
DOCK_SCORE-26.853700-
DOCK_SCORE-29.954300-
DOCK_SCORE-17.813200-
DOCK_SCORE-21.337600-
DOCK_SCORE-23.096300-
DOCK_SCORE_INTER-27.888200-
DOCK_SCORE_INTER-27.420100-
DOCK_SCORE_INTER-28.219800-
DOCK_SCORE_INTER-24.940400-
DOCK_SCORE_INTER-25.140500-
DOCK_SCORE_INTER-24.365700-
DOCK_SCORE_INTER_KCAL-6.660985-
DOCK_SCORE_INTER_KCAL-6.549181-
DOCK_SCORE_INTER_KCAL-6.740186-
DOCK_SCORE_INTER_KCAL-5.956915-
DOCK_SCORE_INTER_KCAL-6.004708-
DOCK_SCORE_INTER_KCAL-5.819650-
DOCK_SCORE_INTER_NORM-0.929606-
DOCK_SCORE_INTER_NORM-0.914004-
DOCK_SCORE_INTER_NORM-0.940660-
DOCK_SCORE_INTER_NORM-0.831348-
DOCK_SCORE_INTER_NORM-0.838018-
DOCK_SCORE_INTER_NORM-0.812190-
DOCK_SCORE_INTRA2.884420-
DOCK_SCORE_INTRA0.566405-
DOCK_SCORE_INTRA-1.734540-
DOCK_SCORE_INTRA7.127230-
DOCK_SCORE_INTRA3.802930-
DOCK_SCORE_INTRA1.269410-
DOCK_SCORE_INTRA_KCAL0.688932-
DOCK_SCORE_INTRA_KCAL0.135284-
DOCK_SCORE_INTRA_KCAL-0.414288-
DOCK_SCORE_INTRA_KCAL1.702310-
DOCK_SCORE_INTRA_KCAL0.908315-
DOCK_SCORE_INTRA_KCAL0.303194-
DOCK_SCORE_INTRA_NORM0.096147-
DOCK_SCORE_INTRA_NORM0.018880-
DOCK_SCORE_INTRA_NORM-0.057818-
DOCK_SCORE_INTRA_NORM0.237574-
DOCK_SCORE_INTRA_NORM0.126764-
DOCK_SCORE_INTRA_NORM0.042313-
DOCK_SCORE_KCAL-5.972058-
DOCK_SCORE_KCAL-6.413899-
DOCK_SCORE_KCAL-7.154465-
DOCK_SCORE_KCAL-4.254612-
DOCK_SCORE_KCAL-5.096400-
DOCK_SCORE_KCAL-5.516459-
DOCK_SCORE_NORM-0.833459-
DOCK_SCORE_NORM-0.895124-
DOCK_SCORE_NORM-0.998478-
DOCK_SCORE_NORM-0.593774-
DOCK_SCORE_NORM-0.711254-
DOCK_SCORE_NORM-0.769876-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H20N6OS3-
DOCK_SOURCE_FORMULAC20H20N6OS3-
DOCK_SOURCE_FORMULAC20H20N6OS3-
DOCK_SOURCE_FORMULAC20H20N6OS3-
DOCK_SOURCE_FORMULAC20H20N6OS3-
DOCK_SOURCE_FORMULAC20H20N6OS3-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.073390-
DOCK_SOURCE_LOGP4.073390-
DOCK_SOURCE_LOGP4.073390-
DOCK_SOURCE_LOGP4.073390-
DOCK_SOURCE_LOGP4.073390-
DOCK_SOURCE_LOGP4.073390-
DOCK_SOURCE_MW456.622000-
DOCK_SOURCE_MW456.622000-
DOCK_SOURCE_MW456.622000-
DOCK_SOURCE_MW456.622000-
DOCK_SOURCE_MW456.622000-
DOCK_SOURCE_MW456.622000-
DOCK_SOURCE_NAMEMK179-
DOCK_SOURCE_NAMEMK179-
DOCK_SOURCE_NAMEMK179-
DOCK_SOURCE_NAMEMK179-
DOCK_SOURCE_NAMEMK179-
DOCK_SOURCE_NAMEMK179-
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_TPSA70.170000-
DOCK_SOURCE_TPSA70.170000-
DOCK_SOURCE_TPSA70.170000-
DOCK_SOURCE_TPSA70.170000-
DOCK_SOURCE_TPSA70.170000-
DOCK_SOURCE_TPSA70.170000-
DOCK_STRAIN_DELTA25.125552-
DOCK_STRAIN_DELTA18.737967-
DOCK_STRAIN_DELTA32.890636-
DOCK_STRAIN_DELTA26.158259-
DOCK_STRAIN_DELTA35.048941-
DOCK_STRAIN_DELTA22.361521-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT21-
EXACT_MASS456.08607226000004Da
FORMULAC20H20N6OS3-
HBA9-
HBD1-
LOGP4.073390000000003-
MOL_WEIGHT456.6220000000002g/mol
QED_SCORE0.34633307905122523-
ROTATABLE_BONDS6-
TPSA70.17A^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
T02 T02 selection_import_t02 1
native pose available
 1.2591950220038957 -25.0038 16 0.76 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.4349598201931029 -17.8132 8 0.53 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.4799198755601055 -26.8537 18 0.90 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.1393849350164285 -23.0963 13 0.93 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.9618795076248428 -21.3376 8 0.62 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.964385884425539 -29.9543 14 0.74 - Best 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
317 1.2591950220038957 -0.929606 -25.0038 5 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 25.1 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
303 1.4349598201931029 -0.831348 -17.8132 3 12 8 0.53 0.00 0.00 0.40 - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 26.2 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
318 1.4799198755601055 -0.914004 -26.8537 3 19 18 0.90 0.29 0.20 0.20 - no geometry warning; 13 clashes; 5 protein contact 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
279 2.1393849350164285 -0.81219 -23.0963 10 16 13 0.93 0.42 0.44 0.50 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.4 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
386 2.9618795076248428 -0.838018 -21.3376 5 15 8 0.62 - - - - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 35.0 Open pose
T13 — T13 1 poses · report selection_import_t13
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
199 4.964385884425539 -0.94066 -29.9543 8 17 14 0.74 0.56 0.57 0.57 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 32.9 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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