FAIRMol

MK210

ID 1311

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCCc1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C26H33N3O4 | MW: 451.5670000000002

LogP: 4.669460000000006 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: DQLKMOCUFPLERO-SANMLTNESA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.915480-
DOCK_BASE_INTER_RANK-0.717884-
DOCK_BASE_INTER_RANK-0.935497-
DOCK_BASE_INTER_RANK-0.748171-
DOCK_BASE_INTER_RANK-0.725884-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.603447-
DOCK_FINAL_RANK1.202887-
DOCK_FINAL_RANK0.692869-
DOCK_FINAL_RANK0.983079-
DOCK_FINAL_RANK3.704946-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE511-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611891-
DOCK_MAX_CLASH_OVERLAP0.611921-
DOCK_MAX_CLASH_OVERLAP0.611987-
DOCK_MAX_CLASH_OVERLAP0.611953-
DOCK_MAX_CLASH_OVERLAP0.611892-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.568195-
DOCK_PRE_RANK1.158638-
DOCK_PRE_RANK0.656543-
DOCK_PRE_RANK0.961114-
DOCK_PRE_RANK3.666720-
DOCK_PRIMARY_POSE_ID1675-
DOCK_PRIMARY_POSE_ID3640-
DOCK_PRIMARY_POSE_ID4328-
DOCK_PRIMARY_POSE_ID7033-
DOCK_PRIMARY_POSE_ID9113-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:ILE51;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:PRO338;A:SER282;A:THR241;A:THR285;A:VAL335;A:VAL336-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-22.796900-
DOCK_SCORE-18.294300-
DOCK_SCORE-25.815000-
DOCK_SCORE-20.792500-
DOCK_SCORE-19.958900-
DOCK_SCORE_INTER-30.210800-
DOCK_SCORE_INTER-23.690200-
DOCK_SCORE_INTER-30.871400-
DOCK_SCORE_INTER-24.689700-
DOCK_SCORE_INTER-23.954200-
DOCK_SCORE_INTER_KCAL-7.215729-
DOCK_SCORE_INTER_KCAL-5.658310-
DOCK_SCORE_INTER_KCAL-7.373510-
DOCK_SCORE_INTER_KCAL-5.897036-
DOCK_SCORE_INTER_KCAL-5.721365-
DOCK_SCORE_INTER_NORM-0.915480-
DOCK_SCORE_INTER_NORM-0.717884-
DOCK_SCORE_INTER_NORM-0.935497-
DOCK_SCORE_INTER_NORM-0.748171-
DOCK_SCORE_INTER_NORM-0.725884-
DOCK_SCORE_INTRA7.413960-
DOCK_SCORE_INTRA5.189470-
DOCK_SCORE_INTRA5.056380-
DOCK_SCORE_INTRA3.897140-
DOCK_SCORE_INTRA3.995280-
DOCK_SCORE_INTRA_KCAL1.770795-
DOCK_SCORE_INTRA_KCAL1.239484-
DOCK_SCORE_INTRA_KCAL1.207696-
DOCK_SCORE_INTRA_KCAL0.930816-
DOCK_SCORE_INTRA_KCAL0.954257-
DOCK_SCORE_INTRA_NORM0.224665-
DOCK_SCORE_INTRA_NORM0.157257-
DOCK_SCORE_INTRA_NORM0.153224-
DOCK_SCORE_INTRA_NORM0.118095-
DOCK_SCORE_INTRA_NORM0.121069-
DOCK_SCORE_KCAL-5.444948-
DOCK_SCORE_KCAL-4.369520-
DOCK_SCORE_KCAL-6.165809-
DOCK_SCORE_KCAL-4.966205-
DOCK_SCORE_KCAL-4.767103-
DOCK_SCORE_NORM-0.690814-
DOCK_SCORE_NORM-0.554374-
DOCK_SCORE_NORM-0.782273-
DOCK_SCORE_NORM-0.630076-
DOCK_SCORE_NORM-0.604815-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.206351-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.006253-
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_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
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_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA26.850552-
DOCK_STRAIN_DELTA31.863662-
DOCK_STRAIN_DELTA27.485862-
DOCK_STRAIN_DELTA17.627679-
DOCK_STRAIN_DELTA28.583379-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT14-
EXACT_MASS451.247106536Da
FORMULAC26H33N3O4-
HBA6-
HBD3-
LOGP4.669460000000006-
MOL_WEIGHT451.5670000000002g/mol
QED_SCORE0.4515008496535486-
ROTATABLE_BONDS7-
TPSA100.63000000000001A^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
T07 T07 selection_import_t07 1
native pose available
 0.6928685697560298 -25.815 12 0.63 - Best pose
T11 T11 selection_import_t11 1
native pose available
 0.9830793049011827 -20.7925 14 0.78 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.202887207889216 -18.2943 14 0.67 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.6034471676550193 -22.7969 10 0.50 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.7049459538704093 -19.9589 8 0.53 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
265 0.6928685697560298 -0.935497 -25.815 8 14 12 0.63 0.50 0.40 0.40 - no geometry warning; 12 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5 Open pose
T11 — T11 1 poses · report selection_import_t11
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
259 0.9830793049011827 -0.748171 -20.7925 5 17 14 0.78 0.00 0.20 0.25 - no geometry warning; 12 clashes; 2 protein contact clashes Open pose
T06 — T06 1 poses · report selection_import_t06
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
254 1.202887207889216 -0.717884 -18.2943 3 19 14 0.67 0.00 0.00 0.25 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 31.9 Open 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
320 2.6034471676550193 -0.91548 -22.7969 6 16 10 0.50 0.29 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 26.9 Open pose
T14 — T14 1 poses · report selection_import_t14
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 3.7049459538704093 -0.725884 -19.9589 9 13 8 0.53 0.17 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 28.6 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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