FAIRMol

MK15

ID 2516

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCN1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2

Formula: C29H37N3O6 | MW: 523.6300000000005

LogP: 2.786160000000001 | TPSA: 122.57000000000001

HBA/HBD: 7/4 | RotB: 6

InChIKey: ZMKLYOBCKVYKMY-XVMIVPATSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Acrylamide Catechol Michael acceptor Hydroquinone Chalcone Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic ×2 Michael acceptor (extended) β-Turn mimetic ×3 Metal chelator ×2 P-gp efflux flag ×2

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Phenol ×3 Tertiary amine ×2 Lactam Aryl ether Enone Ether Alkene

Ring system

Benzene ×2 Chromane Chromene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.549052-
DOCK_BASE_INTER_RANK-0.443802-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK7.230765-
DOCK_FINAL_RANK6.243110-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2471-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615868-
DOCK_MAX_CLASH_OVERLAP0.615836-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK6.663188-
DOCK_PRE_RANK5.556115-
DOCK_PRIMARY_POSE_ID29081-
DOCK_PRIMARY_POSE_ID37557-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG242;A:ASP243;A:ASP385;A:GLU384;A:LYS247;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(NCCN1CCN(C(=O)C=Cc2ccccc2)CC1)C1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(NCCN1CCN(C(=O)C=Cc2ccccc2)CC1)C1CCc2ccccc2O1-
DOCK_SCORE-17.081900-
DOCK_SCORE-18.074600-
DOCK_SCORE_INTER-20.864000-
DOCK_SCORE_INTER-16.864500-
DOCK_SCORE_INTER_KCAL-4.983283-
DOCK_SCORE_INTER_KCAL-4.028018-
DOCK_SCORE_INTER_NORM-0.549052-
DOCK_SCORE_INTER_NORM-0.443802-
DOCK_SCORE_INTRA3.782060-
DOCK_SCORE_INTRA-1.210140-
DOCK_SCORE_INTRA_KCAL0.903330-
DOCK_SCORE_INTRA_KCAL-0.289037-
DOCK_SCORE_INTRA_NORM0.099528-
DOCK_SCORE_INTRA_NORM-0.031846-
DOCK_SCORE_KCAL-4.079943-
DOCK_SCORE_KCAL-4.317046-
DOCK_SCORE_NORM-0.449524-
DOCK_SCORE_NORM-0.475648-
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_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC29H37N3O6-
DOCK_SOURCE_FORMULAC29H37N3O6-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP2.786160-
DOCK_SOURCE_LOGP2.786160-
DOCK_SOURCE_MW523.630000-
DOCK_SOURCE_MW523.630000-
DOCK_SOURCE_NAMEMK15-
DOCK_SOURCE_NAMEMK15-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA122.570000-
DOCK_SOURCE_TPSA122.570000-
DOCK_STRAIN_DELTA21.459605-
DOCK_STRAIN_DELTA23.449909-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
DOCK_TARGETT16-
EXACT_MASS523.2682359039999Da
FORMULAC29H37N3O6-
HBA7-
HBD4-
LOGP2.786160000000001-
MOL_WEIGHT523.6300000000005g/mol
QED_SCORE0.3392583831728473-
ROTATABLE_BONDS6-
TPSA122.57000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T16 T16 dockmulti_91311c650f2e_T16 6
native pose available
 6.243109777141775 -18.0746 9 0.75 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 7.230764733065674 -17.0819 6 0.40 - Best pose
T16 — T16 6 poses · report dockmulti_91311c650f2e_T16
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
2916 6.243109777141775 -0.443802 -18.0746 3 14 9 0.75 - - - - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 23.4 Open pose
2915 7.615620266916824 -0.484881 -13.4398 5 13 7 0.58 - - - - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 32.4 Open pose
2919 8.653421411563544 -0.539431 -14.088 3 15 9 0.75 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 22.5 Open pose
2914 8.748599624793693 -0.634634 -18.3469 4 17 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 23.3 Open pose
2917 9.724616753058148 -0.485767 -16.9041 5 14 9 0.75 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 27.0 Open pose
2918 9.734254325884823 -0.548156 -17.935 5 17 11 0.92 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 45.5 Open pose
T14 — T14 6 poses · report dockmulti_91311c650f2e_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
1060 7.230764733065674 -0.549052 -17.0819 7 11 6 0.40 0.00 0.00 0.20 - no geometry warning; 19 clashes; 11 protein contact clashes; high strain Δ 21.5 Open pose
1062 8.062581304311408 -0.602734 -21.686 7 15 9 0.60 0.17 0.40 0.40 - no geometry warning; 19 clashes; 10 protein contact clashes; high strain Δ 41.4 Open pose
1059 7.563084462701 -0.482053 -14.6176 8 14 9 0.60 0.67 0.80 0.80 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 21.9 Open pose
1058 7.781472115766422 -0.515918 -16.0395 5 15 10 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 26.4 Open pose
1061 9.209405045051088 -0.507628 -16.4328 6 20 12 0.80 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 23.8 Open pose
1063 11.93792732391685 -0.566542 -20.0748 7 13 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 55.5 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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