FAIRMol

MK46

ID 970

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

SMILES: COc1ccc(CCn2nnnc2CCCC[C@H]2CCSS2)cc1OC

Formula: C18H26N4O2S2 | MW: 394.56600000000014

LogP: 3.7995000000000028 | TPSA: 62.06

HBA/HBD: 7/- | RotB: 10

InChIKey: XSYOXSBZFVQFJT-HNNXBMFYSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×4 H-bond acceptor O ×2 Gatekeeper aromatic

Functional group

Aryl ether ×2 Disulfide Ether ×2

Ring system

Benzene Dithiolane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.278310-
DOCK_BASE_INTER_RANK-1.065910-
DOCK_BASE_INTER_RANK-1.015200-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK2.846843-
DOCK_FINAL_RANK5.692061-
DOCK_FINAL_RANK2.559435-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.618534-
DOCK_MAX_CLASH_OVERLAP0.618468-
DOCK_MAX_CLASH_OVERLAP0.618523-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.527914-
DOCK_PRE_RANK2.808207-
DOCK_PRE_RANK5.659384-
DOCK_PRIMARY_POSE_ID8313-
DOCK_PRIMARY_POSE_ID983-
DOCK_PRIMARY_POSE_ID7656-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG46;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116-
DOCK_SCAFFOLDc1ccc(CCn2nnnc2CCCCC2CCSS2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nnnc2CCCCC2CCSS2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nnnc2CCCCC2CCSS2)cc1-
DOCK_SCORE-29.877200-
DOCK_SCORE-24.881700-
DOCK_SCORE-19.827400-
DOCK_SCORE_INTER-26.395100-
DOCK_SCORE_INTER-27.713700-
DOCK_SCORE_INTER-33.236200-
DOCK_SCORE_INTER_KCAL-6.304364-
DOCK_SCORE_INTER_KCAL-7.938333-
DOCK_SCORE_INTER_KCAL-6.619306-
DOCK_SCORE_INTER_NORM-1.278310-
DOCK_SCORE_INTER_NORM-1.015200-
DOCK_SCORE_INTER_NORM-1.065910-
DOCK_SCORE_INTRA3.359010-
DOCK_SCORE_INTRA2.831970-
DOCK_SCORE_INTRA6.567700-
DOCK_SCORE_INTRA_KCAL1.568669-
DOCK_SCORE_INTRA_KCAL0.802286-
DOCK_SCORE_INTRA_KCAL0.676405-
DOCK_SCORE_INTRA_NORM0.108922-
DOCK_SCORE_INTRA_NORM0.252604-
DOCK_SCORE_INTRA_NORM0.129193-
DOCK_SCORE_KCAL-4.735695-
DOCK_SCORE_KCAL-7.136050-
DOCK_SCORE_KCAL-5.942895-
DOCK_SCORE_NORM-1.149120-
DOCK_SCORE_NORM-0.762593-
DOCK_SCORE_NORM-0.956990-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H26N4O2S2-
DOCK_SOURCE_FORMULAC18H26N4O2S2-
DOCK_SOURCE_FORMULAC18H26N4O2S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.799500-
DOCK_SOURCE_LOGP3.799500-
DOCK_SOURCE_LOGP3.799500-
DOCK_SOURCE_MW394.566000-
DOCK_SOURCE_MW394.566000-
DOCK_SOURCE_MW394.566000-
DOCK_SOURCE_NAMEMK46-
DOCK_SOURCE_NAMEMK46-
DOCK_SOURCE_NAMEMK46-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA62.060000-
DOCK_SOURCE_TPSA62.060000-
DOCK_SOURCE_TPSA62.060000-
DOCK_STRAIN_DELTA25.274337-
DOCK_STRAIN_DELTA28.815481-
DOCK_STRAIN_DELTA24.541338-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT02-
EXACT_MASS394.1497180719999Da
FORMULAC18H26N4O2S2-
HBA7-
HBD0-
LOGP3.7995000000000028-
MOL_WEIGHT394.56600000000014g/mol
QED_SCORE0.4485226116448774-
ROTATABLE_BONDS10-
TPSA62.06A^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
T13 T13 selection_import_t13 1
native pose available
 2.559434706767822 -29.8772 14 0.74 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.8468426084060257 -19.8274 12 0.57 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.692060655454002 -24.8817 11 0.69 - Best pose
T13 — T13 1 poses · report selection_import_t13
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
183 2.559434706767822 -1.27831 -29.8772 10 15 14 0.74 0.56 0.43 0.43 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.5 Open 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
305 2.8468426084060257 -1.0152 -19.8274 4 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 28.8 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
204 5.692060655454002 -1.06591 -24.8817 13 13 11 0.69 0.67 0.60 0.60 - no geometry warning; 6 clashes; 5 protein clashes; moderate strain Δ 25.3 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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