FAIRMol

MK10

ID 596

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

SMILES: Cc1c(C)c2c(c(C[NH+]3CCN(c4ccc(NS(C)(=O)=O)cc4)CC3)c1O)CCC(C)(C)O2

Formula: C25H36N3O4S+ | MW: 474.64700000000033

LogP: 2.38924 | TPSA: 83.31000000000002

HBA/HBD: 5/3 | RotB: 5

InChIKey: MNVFDCIMFFZLTE-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Hydroquinone Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Phenol Tertiary amine Sulfonamide Aryl ether Ether

Ring system

Benzene ×2 Piperazine Chromane Chromene Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.798600-
DOCK_BASE_INTER_RANK-0.856708-
DOCK_BASE_INTER_RANK-0.768814-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.654688-
DOCK_FINAL_RANK4.486397-
DOCK_FINAL_RANK4.883193-
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:ALA3631-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.618783-
DOCK_MAX_CLASH_OVERLAP0.618785-
DOCK_MAX_CLASH_OVERLAP0.618781-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.585796-
DOCK_PRE_RANK4.402626-
DOCK_PRE_RANK4.829817-
DOCK_PRIMARY_POSE_ID315-
DOCK_PRIMARY_POSE_ID8305-
DOCK_PRIMARY_POSE_ID11121-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ALA90;A:ARG154;A:ARG277;A:CYS70;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG287;A:ARG331;A:ARG361;A:ASP330;A:CYS375;A:GLY197;A:GLY286;A:GLY376;A:HIS359;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:VAL362-
DOCK_SCAFFOLDc1ccc(N2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(N2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(N2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCORE-26.422700-
DOCK_SCORE-23.848600-
DOCK_SCORE-25.881700-
DOCK_SCORE_INTER-26.353800-
DOCK_SCORE_INTER-28.271400-
DOCK_SCORE_INTER-25.370900-
DOCK_SCORE_INTER_KCAL-6.294500-
DOCK_SCORE_INTER_KCAL-6.752511-
DOCK_SCORE_INTER_KCAL-6.059738-
DOCK_SCORE_INTER_NORM-0.798600-
DOCK_SCORE_INTER_NORM-0.856708-
DOCK_SCORE_INTER_NORM-0.768814-
DOCK_SCORE_INTRA-0.068927-
DOCK_SCORE_INTRA4.422790-
DOCK_SCORE_INTRA-0.510838-
DOCK_SCORE_INTRA_KCAL-0.016463-
DOCK_SCORE_INTRA_KCAL1.056366-
DOCK_SCORE_INTRA_KCAL-0.122012-
DOCK_SCORE_INTRA_NORM-0.002089-
DOCK_SCORE_INTRA_NORM0.134024-
DOCK_SCORE_INTRA_NORM-0.015480-
DOCK_SCORE_KCAL-6.310956-
DOCK_SCORE_KCAL-5.696143-
DOCK_SCORE_KCAL-6.181741-
DOCK_SCORE_NORM-0.800689-
DOCK_SCORE_NORM-0.722684-
DOCK_SCORE_NORM-0.784294-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H36N3O4S+-
DOCK_SOURCE_FORMULAC25H36N3O4S+-
DOCK_SOURCE_FORMULAC25H36N3O4S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.389240-
DOCK_SOURCE_LOGP2.389240-
DOCK_SOURCE_LOGP2.389240-
DOCK_SOURCE_MW474.647000-
DOCK_SOURCE_MW474.647000-
DOCK_SOURCE_MW474.647000-
DOCK_SOURCE_NAMEMK10-
DOCK_SOURCE_NAMEMK10-
DOCK_SOURCE_NAMEMK10-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_STRAIN_DELTA43.357157-
DOCK_STRAIN_DELTA49.480052-
DOCK_STRAIN_DELTA36.403034-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT13-
DOCK_TARGETT17-
EXACT_MASS474.2421040520899Da
FORMULAC25H36N3O4S+-
HBA5-
HBD3-
LOGP2.38924-
MOL_WEIGHT474.64700000000033g/mol
QED_SCORE0.6199309287933424-
ROTATABLE_BONDS5-
TPSA83.31000000000002A^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
T01 T01 selection_import_t01 1
native pose available
 3.6546882961068725 -26.4227 18 0.86 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.486397402427168 -23.8486 15 0.79 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.883192618668922 -25.8817 7 0.58 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
315 3.6546882961068725 -0.7986 -26.4227 2 20 18 0.86 0.20 0.20 0.20 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 43.4 Open 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
175 4.486397402427168 -0.856708 -23.8486 7 17 15 0.79 0.44 0.57 0.57 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 49.5 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
278 4.883192618668922 -0.768814 -25.8817 6 20 7 0.58 1.00 1.00 1.00 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 36.4 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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