FAIRMol

Z56920485

ID 1348

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

SMILES: Cc1cs/c(=[NH+]\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H22N3O3S+ | MW: 348.4480000000002

LogP: 1.1710199999999993 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 3

InChIKey: RGGFUBMUOVFZEF-LDRVEFRDSA-O

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.125670-
DOCK_BASE_INTER_RANK-1.122490-
DOCK_BASE_INTER_RANK-0.964714-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK2.894277-
DOCK_FINAL_RANK3.053624-
DOCK_FINAL_RANK3.183178-
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:ALA321-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611192-
DOCK_MAX_CLASH_OVERLAP0.607684-
DOCK_MAX_CLASH_OVERLAP0.611241-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.827494-
DOCK_PRE_RANK3.012434-
DOCK_PRE_RANK3.128609-
DOCK_PRIMARY_POSE_ID1960-
DOCK_PRIMARY_POSE_ID8052-
DOCK_PRIMARY_POSE_ID11455-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE182;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:THR180;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE226;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:TYR221-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCORE-20.767900-
DOCK_SCORE-23.849600-
DOCK_SCORE-22.767000-
DOCK_SCORE_INTER-27.016200-
DOCK_SCORE_INTER-26.939700-
DOCK_SCORE_INTER-23.153100-
DOCK_SCORE_INTER_KCAL-6.452711-
DOCK_SCORE_INTER_KCAL-6.434440-
DOCK_SCORE_INTER_KCAL-5.530025-
DOCK_SCORE_INTER_NORM-1.125670-
DOCK_SCORE_INTER_NORM-1.122490-
DOCK_SCORE_INTER_NORM-0.964714-
DOCK_SCORE_INTRA6.248340-
DOCK_SCORE_INTRA3.090130-
DOCK_SCORE_INTRA0.386177-
DOCK_SCORE_INTRA_KCAL1.492391-
DOCK_SCORE_INTRA_KCAL0.738065-
DOCK_SCORE_INTRA_KCAL0.092237-
DOCK_SCORE_INTRA_NORM0.260347-
DOCK_SCORE_INTRA_NORM0.128756-
DOCK_SCORE_INTRA_NORM0.016091-
DOCK_SCORE_KCAL-4.960330-
DOCK_SCORE_KCAL-5.696382-
DOCK_SCORE_KCAL-5.437807-
DOCK_SCORE_NORM-0.865327-
DOCK_SCORE_NORM-0.993734-
DOCK_SCORE_NORM-0.948623-
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_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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA42.452540-
DOCK_STRAIN_DELTA30.231405-
DOCK_STRAIN_DELTA36.967357-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT12-
DOCK_TARGETT17-
EXACT_MASS348.13763898408996Da
FORMULAC17H22N3O3S+-
HBA5-
HBD4-
LOGP1.1710199999999993-
MOL_WEIGHT348.4480000000002g/mol
QED_SCORE0.4956005994028154-
ROTATABLE_BONDS3-
TPSA91.95A^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
T03 T03 selection_import_t03 1
native pose available
 2.894276549143265 -20.7679 14 0.70 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.0536236618041612 -23.8496 14 0.88 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.1831783011292862 -22.767 6 0.50 - Best 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
605 2.894276549143265 -1.12567 -20.7679 8 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 42.5 Open pose
T12 — T12 1 poses · report selection_import_t12
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
600 3.0536236618041612 -1.12249 -23.8496 5 17 14 0.88 0.33 0.20 0.20 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.2 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
612 3.1831783011292862 -0.964714 -22.767 7 14 6 0.50 1.00 1.00 1.00 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.0 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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