FAIRMol

MK65

ID 3044

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

SMILES: Oc1ccc(-c2noc(CCCC[C@@H]3CCSS3)n2)cc1O

Formula: C15H18N2O3S2 | MW: 338.45399999999995

LogP: 4.014300000000003 | TPSA: 79.38000000000001

HBA/HBD: 7/2 | RotB: 6

InChIKey: GGKFIAVHIDDEHQ-LLVKDONJSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Catechol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic

Functional group

Phenol ×2 Disulfide

Ring system

Benzene Dithiolane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.485920-
DOCK_BASE_INTER_RANK-1.224250-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK1.042614-
DOCK_FINAL_RANK1.570221-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
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:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615330-
DOCK_MAX_CLASH_OVERLAP0.615271-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.016103-
DOCK_PRE_RANK1.548845-
DOCK_PRIMARY_POSE_ID4991-
DOCK_PRIMARY_POSE_ID5640-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:SER44;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_SCAFFOLDc1ccc(-c2noc(CCCCC3CCSS3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CCCCC3CCSS3)n2)cc1-
DOCK_SCORE-26.126000-
DOCK_SCORE-24.619400-
DOCK_SCORE_INTER-32.690300-
DOCK_SCORE_INTER-26.933600-
DOCK_SCORE_INTER_KCAL-7.807947-
DOCK_SCORE_INTER_KCAL-6.432983-
DOCK_SCORE_INTER_NORM-1.485920-
DOCK_SCORE_INTER_NORM-1.224250-
DOCK_SCORE_INTRA6.564340-
DOCK_SCORE_INTRA2.314220-
DOCK_SCORE_INTRA_KCAL1.567866-
DOCK_SCORE_INTRA_KCAL0.552742-
DOCK_SCORE_INTRA_NORM0.298379-
DOCK_SCORE_INTRA_NORM0.105192-
DOCK_SCORE_KCAL-6.240091-
DOCK_SCORE_KCAL-5.880245-
DOCK_SCORE_NORM-1.187540-
DOCK_SCORE_NORM-1.119060-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H18N2O3S2-
DOCK_SOURCE_FORMULAC15H18N2O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP4.014300-
DOCK_SOURCE_LOGP4.014300-
DOCK_SOURCE_MW338.454000-
DOCK_SOURCE_MW338.454000-
DOCK_SOURCE_NAMEMK65-
DOCK_SOURCE_NAMEMK65-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA79.380000-
DOCK_SOURCE_TPSA79.380000-
DOCK_STRAIN_DELTA21.135671-
DOCK_STRAIN_DELTA17.134282-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT09-
EXACT_MASS338.07588443599997Da
FORMULAC15H18N2O3S2-
HBA7-
HBD2-
LOGP4.014300000000003-
MOL_WEIGHT338.45399999999995g/mol
QED_SCORE0.46771675294834175-
ROTATABLE_BONDS6-
TPSA79.38000000000001A^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
T08 T08 selection_import_t08 1
native pose available
 1.0426135636636673 -26.126 13 0.68 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.570221164744214 -24.6194 10 0.48 - Best 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
250 1.0426135636636673 -1.48592 -26.126 8 13 13 0.68 0.17 0.20 0.60 - no geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 21.1 Open 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
222 1.570221164744214 -1.22425 -24.6194 6 14 10 0.48 0.00 0.00 0.17 - no geometry warning; 3 clashes; 1 protein clash 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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