FAIRMol

Z19222909

ID 4733

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1

Formula: C27H22N4OS | MW: 450.5670000000001

LogP: 6.358820000000005 | TPSA: 71.53

HBA/HBD: 5/1 | RotB: 6

InChIKey: DBWHYQNCIJRXTL-SFHVURJKSA-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

H-bond acceptor N ×4 H-bond acceptor O H-bond donor Gatekeeper aromatic ×3

Functional group

Carbonyl Ketone Sulfide

Ring system

Benzene ×3 Indole Pyrrole Isoindole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.742459-
DOCK_BASE_INTER_RANK-0.956070-
DOCK_BASE_INTER_RANK-0.836071-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.152389-
DOCK_FINAL_RANK0.979328-
DOCK_FINAL_RANK1.460210-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET981-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
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:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE4381-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO4351-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.722259-
DOCK_MAX_CLASH_OVERLAP0.722323-
DOCK_MAX_CLASH_OVERLAP0.722304-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.128433-
DOCK_PRE_RANK0.962523-
DOCK_PRE_RANK1.439456-
DOCK_PRIMARY_POSE_ID11486-
DOCK_PRIMARY_POSE_ID12841-
DOCK_PRIMARY_POSE_ID14202-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG287;A:ARG331;A:ASP330;A:GLY229;A:GLY286;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER162;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;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_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12-
DOCK_SCORE-22.112800-
DOCK_SCORE-28.260500-
DOCK_SCORE-24.251200-
DOCK_SCORE_INTER-24.501100-
DOCK_SCORE_INTER-31.550300-
DOCK_SCORE_INTER-27.590300-
DOCK_SCORE_INTER_KCAL-5.851990-
DOCK_SCORE_INTER_KCAL-7.535663-
DOCK_SCORE_INTER_KCAL-6.589833-
DOCK_SCORE_INTER_NORM-0.742459-
DOCK_SCORE_INTER_NORM-0.956070-
DOCK_SCORE_INTER_NORM-0.836071-
DOCK_SCORE_INTRA2.388340-
DOCK_SCORE_INTRA3.246750-
DOCK_SCORE_INTRA3.339110-
DOCK_SCORE_INTRA_KCAL0.570445-
DOCK_SCORE_INTRA_KCAL0.775473-
DOCK_SCORE_INTRA_KCAL0.797533-
DOCK_SCORE_INTRA_NORM0.072374-
DOCK_SCORE_INTRA_NORM0.098386-
DOCK_SCORE_INTRA_NORM0.101185-
DOCK_SCORE_KCAL-5.281554-
DOCK_SCORE_KCAL-6.749907-
DOCK_SCORE_KCAL-5.792302-
DOCK_SCORE_NORM-0.670085-
DOCK_SCORE_NORM-0.856378-
DOCK_SCORE_NORM-0.734885-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.043083-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001306-
DOCK_SCORE_RESTR_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC27H22N4OS-
DOCK_SOURCE_FORMULAC27H22N4OS-
DOCK_SOURCE_FORMULAC27H22N4OS-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP6.358820-
DOCK_SOURCE_LOGP6.358820-
DOCK_SOURCE_LOGP6.358820-
DOCK_SOURCE_MW450.567000-
DOCK_SOURCE_MW450.567000-
DOCK_SOURCE_MW450.567000-
DOCK_SOURCE_NAMEZ19222909-
DOCK_SOURCE_NAMEZ19222909-
DOCK_SOURCE_NAMEZ19222909-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA71.530000-
DOCK_SOURCE_TPSA71.530000-
DOCK_SOURCE_TPSA71.530000-
DOCK_STRAIN_DELTA19.223157-
DOCK_STRAIN_DELTA12.902420-
DOCK_STRAIN_DELTA16.602597-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS450.151432324Da
FORMULAC27H22N4OS-
HBA5-
HBD1-
LOGP6.358820000000005-
MOL_WEIGHT450.5670000000001g/mol
QED_SCORE0.24073265519669568-
ROTATABLE_BONDS6-
TPSA71.53A^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
T19 T19 selection_import_t19 1
native pose available
 0.9793277543338027 -28.2605 8 0.30 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.4602100294748654 -24.2512 14 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.152388542189022 -22.1128 10 0.83 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
640 0.9793277543338027 -0.95607 -28.2605 3 22 8 0.30 0.08 0.20 0.25 - no geometry warning; 14 clashes; 2 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
644 1.4602100294748654 -0.836071 -24.2512 8 19 14 1.00 0.33 0.33 0.25 - no geometry warning; 12 clashes; 5 protein contact clashes 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
643 2.152388542189022 -0.742459 -22.1128 3 14 10 0.83 1.00 1.00 1.00 - no geometry warning; 17 clashes; 6 protein contact 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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