FAIRMol

KB_HAT_182

ID 686

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

SMILES: CS(=O)(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1

Formula: C17H14N6O2S | MW: 366.40600000000006

LogP: 2.3334 | TPSA: 102.14

HBA/HBD: 7/1 | RotB: 4

InChIKey: ZGPQUFZDMCAFGN-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic Ionizable base

Functional group

Secondary amine Sulfone

Ring system

Benzene Pyrimidine Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.986253-
DOCK_BASE_INTER_RANK-1.074410-
DOCK_BASE_INTER_RANK-1.321160-
DOCK_BASE_INTER_RANK-0.942870-
DOCK_BASE_INTER_RANK-0.886047-
DOCK_BASE_INTER_RANK-1.263970-
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_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.603479-
DOCK_FINAL_RANK1.834816-
DOCK_FINAL_RANK1.447613-
DOCK_FINAL_RANK3.954636-
DOCK_FINAL_RANK4.331751-
DOCK_FINAL_RANK3.503754-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN2231-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
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_OVERLAP0.679194-
DOCK_MAX_CLASH_OVERLAP0.679156-
DOCK_MAX_CLASH_OVERLAP0.679164-
DOCK_MAX_CLASH_OVERLAP0.679296-
DOCK_MAX_CLASH_OVERLAP0.679178-
DOCK_MAX_CLASH_OVERLAP0.679167-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.557132-
DOCK_PRE_RANK1.786332-
DOCK_PRE_RANK1.413111-
DOCK_PRE_RANK3.919908-
DOCK_PRE_RANK4.302908-
DOCK_PRE_RANK3.478426-
DOCK_PRIMARY_POSE_ID810-
DOCK_PRIMARY_POSE_ID2093-
DOCK_PRIMARY_POSE_ID4879-
DOCK_PRIMARY_POSE_ID6157-
DOCK_PRIMARY_POSE_ID10966-
DOCK_PRIMARY_POSE_ID14323-
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_t04-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:ASN223;A:ASP330;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU227;A:MET333;A:PHE198;A:TYR221-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1-
DOCK_SCORE-17.922800-
DOCK_SCORE-21.076000-
DOCK_SCORE-31.390600-
DOCK_SCORE-20.944100-
DOCK_SCORE-18.545000-
DOCK_SCORE-32.092300-
DOCK_SCORE_INTER-25.642600-
DOCK_SCORE_INTER-27.934800-
DOCK_SCORE_INTER-34.350200-
DOCK_SCORE_INTER-24.514600-
DOCK_SCORE_INTER-23.037200-
DOCK_SCORE_INTER-32.863200-
DOCK_SCORE_INTER_KCAL-6.124632-
DOCK_SCORE_INTER_KCAL-6.672115-
DOCK_SCORE_INTER_KCAL-8.204408-
DOCK_SCORE_INTER_KCAL-5.855214-
DOCK_SCORE_INTER_KCAL-5.502343-
DOCK_SCORE_INTER_KCAL-7.849244-
DOCK_SCORE_INTER_NORM-0.986253-
DOCK_SCORE_INTER_NORM-1.074410-
DOCK_SCORE_INTER_NORM-1.321160-
DOCK_SCORE_INTER_NORM-0.942870-
DOCK_SCORE_INTER_NORM-0.886047-
DOCK_SCORE_INTER_NORM-1.263970-
DOCK_SCORE_INTRA7.719760-
DOCK_SCORE_INTRA6.858770-
DOCK_SCORE_INTRA2.959570-
DOCK_SCORE_INTRA3.570530-
DOCK_SCORE_INTRA4.288620-
DOCK_SCORE_INTRA0.770889-
DOCK_SCORE_INTRA_KCAL1.843834-
DOCK_SCORE_INTRA_KCAL1.638190-
DOCK_SCORE_INTRA_KCAL0.706881-
DOCK_SCORE_INTRA_KCAL0.852807-
DOCK_SCORE_INTRA_KCAL1.024320-
DOCK_SCORE_INTRA_KCAL0.184124-
DOCK_SCORE_INTRA_NORM0.296914-
DOCK_SCORE_INTRA_NORM0.263799-
DOCK_SCORE_INTRA_NORM0.113830-
DOCK_SCORE_INTRA_NORM0.137328-
DOCK_SCORE_INTRA_NORM0.164947-
DOCK_SCORE_INTRA_NORM0.029650-
DOCK_SCORE_KCAL-4.280789-
DOCK_SCORE_KCAL-5.033918-
DOCK_SCORE_KCAL-7.497519-
DOCK_SCORE_KCAL-5.002415-
DOCK_SCORE_KCAL-4.429399-
DOCK_SCORE_KCAL-7.665117-
DOCK_SCORE_NORM-0.689340-
DOCK_SCORE_NORM-0.810615-
DOCK_SCORE_NORM-1.207330-
DOCK_SCORE_NORM-0.805542-
DOCK_SCORE_NORM-0.713268-
DOCK_SCORE_NORM-1.234320-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.203621-
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_NORM0.007832-
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_FILET04_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_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H14N6O2S-
DOCK_SOURCE_FORMULAC17H14N6O2S-
DOCK_SOURCE_FORMULAC17H14N6O2S-
DOCK_SOURCE_FORMULAC17H14N6O2S-
DOCK_SOURCE_FORMULAC17H14N6O2S-
DOCK_SOURCE_FORMULAC17H14N6O2S-
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_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.333400-
DOCK_SOURCE_LOGP2.333400-
DOCK_SOURCE_LOGP2.333400-
DOCK_SOURCE_LOGP2.333400-
DOCK_SOURCE_LOGP2.333400-
DOCK_SOURCE_LOGP2.333400-
DOCK_SOURCE_MW366.406000-
DOCK_SOURCE_MW366.406000-
DOCK_SOURCE_MW366.406000-
DOCK_SOURCE_MW366.406000-
DOCK_SOURCE_MW366.406000-
DOCK_SOURCE_MW366.406000-
DOCK_SOURCE_NAMEKB_HAT_182-
DOCK_SOURCE_NAMEKB_HAT_182-
DOCK_SOURCE_NAMEKB_HAT_182-
DOCK_SOURCE_NAMEKB_HAT_182-
DOCK_SOURCE_NAMEKB_HAT_182-
DOCK_SOURCE_NAMEKB_HAT_182-
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_TPSA102.140000-
DOCK_SOURCE_TPSA102.140000-
DOCK_SOURCE_TPSA102.140000-
DOCK_SOURCE_TPSA102.140000-
DOCK_SOURCE_TPSA102.140000-
DOCK_SOURCE_TPSA102.140000-
DOCK_STRAIN_DELTA32.947295-
DOCK_STRAIN_DELTA34.024561-
DOCK_STRAIN_DELTA26.399545-
DOCK_STRAIN_DELTA26.535889-
DOCK_STRAIN_DELTA22.771561-
DOCK_STRAIN_DELTA20.267785-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT17-
DOCK_TARGETT22-
EXACT_MASS366.0898946880001Da
FORMULAC17H14N6O2S-
HBA7-
HBD1-
LOGP2.3334-
MOL_WEIGHT366.40600000000006g/mol
QED_SCORE0.5911877406814113-
ROTATABLE_BONDS4-
TPSA102.14A^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
 0.6034787560662435 -17.9228 16 0.76 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.4476132232114785 -31.3906 14 0.74 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.8348160871656356 -21.076 12 0.63 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.5037539024917495 -32.0923 20 0.95 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.9546360904873596 -20.9441 14 0.82 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.331751406084817 -18.545 3 0.25 - 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
132 0.6034787560662435 -0.986253 -17.9228 2 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 32.9 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
138 1.4476132232114785 -1.32116 -31.3906 4 19 14 0.74 0.17 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 26.4 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
60 1.8348160871656356 -1.07441 -21.076 3 12 12 0.63 0.33 0.40 0.60 - no geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 34.0 Open pose
T22 — T22 1 poses · report selection_import_t22
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
85 3.5037539024917495 -1.26397 -32.0923 10 21 20 0.95 0.53 0.64 0.64 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 20.3 Open 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
61 3.9546360904873596 -0.94287 -20.9441 9 14 14 0.82 0.62 0.73 0.73 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 26.5 Open pose
T17 — T17 1 poses · report selection_import_t17
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
123 4.331751406084817 -0.886047 -18.545 6 15 3 0.25 0.00 0.00 0.00 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 22.8 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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