FAIRMol

Z56850755

ID 3189

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

SMILES: CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1

Formula: C21H19N5O2S2 | MW: 437.5500000000001

LogP: 5.430100000000003 | TPSA: 93.80000000000001

HBA/HBD: 9/1 | RotB: 8

InChIKey: VFDYUGURZMDABK-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 Ionizable base

Functional group

Carbonyl Ketone Secondary amine Sulfide

Ring system

Benzene ×2 Oxadiazole 1,3,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.903479-
DOCK_BASE_INTER_RANK-0.698865-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.019463-
DOCK_FINAL_RANK3.067249-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614638-
DOCK_MAX_CLASH_OVERLAP0.614624-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.992074-
DOCK_PRE_RANK3.048911-
DOCK_PRIMARY_POSE_ID5866-
DOCK_PRIMARY_POSE_ID11990-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:SER44;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:CYS57;A:GLU18;A:GLY112;A:GLY13;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(CSc1nnc(Nc2ccccc2)s1)c1nnc(-c2ccccc2)o1-
DOCK_SCAFFOLDO=C(CSc1nnc(Nc2ccccc2)s1)c1nnc(-c2ccccc2)o1-
DOCK_SCORE-24.153800-
DOCK_SCORE-18.361600-
DOCK_SCORE_INTER-27.104400-
DOCK_SCORE_INTER-20.965900-
DOCK_SCORE_INTER_KCAL-6.473778-
DOCK_SCORE_INTER_KCAL-5.007621-
DOCK_SCORE_INTER_NORM-0.903479-
DOCK_SCORE_INTER_NORM-0.698865-
DOCK_SCORE_INTRA2.950540-
DOCK_SCORE_INTRA2.604330-
DOCK_SCORE_INTRA_KCAL0.704725-
DOCK_SCORE_INTRA_KCAL0.622034-
DOCK_SCORE_INTRA_NORM0.098351-
DOCK_SCORE_INTRA_NORM0.086811-
DOCK_SCORE_KCAL-5.769039-
DOCK_SCORE_KCAL-4.385595-
DOCK_SCORE_NORM-0.805128-
DOCK_SCORE_NORM-0.612054-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H19N5O2S2-
DOCK_SOURCE_FORMULAC21H19N5O2S2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP5.430100-
DOCK_SOURCE_LOGP5.430100-
DOCK_SOURCE_MW437.550000-
DOCK_SOURCE_MW437.550000-
DOCK_SOURCE_NAMEZ56850755-
DOCK_SOURCE_NAMEZ56850755-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA93.800000-
DOCK_SOURCE_TPSA93.800000-
DOCK_STRAIN_DELTA21.763088-
DOCK_STRAIN_DELTA14.413030-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT18-
EXACT_MASS437.098016848Da
FORMULAC21H19N5O2S2-
HBA9-
HBD1-
LOGP5.430100000000003-
MOL_WEIGHT437.5500000000001g/mol
QED_SCORE0.28800059155239555-
ROTATABLE_BONDS8-
TPSA93.80000000000001A^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
T09 T09 selection_import_t09 1
native pose available
 1.0194626468356005 -24.1538 13 0.62 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.0672491648046734 -18.3616 11 0.85 - Best pose
T09 — T09 1 poses · report selection_import_t09
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
448 1.0194626468356005 -0.903479 -24.1538 6 17 13 0.62 0.00 0.17 0.17 - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 21.8 Open pose
T18 — T18 1 poses · report selection_import_t18
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
469 3.0672491648046734 -0.698865 -18.3616 5 16 11 0.85 - - - - no geometry warning; 9 clashes; 2 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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