FAIRMol

MK2

ID 71

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C25H30N2O6 | MW: 454.5230000000002

LogP: 2.7581600000000015 | TPSA: 128.12

HBA/HBD: 6/5 | RotB: 6

InChIKey: AMIHNQRDTPPPEP-UVXPNCNTSA-N

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

Acrylamide Catechol Michael acceptor Hydroquinone Chalcone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Michael acceptor (extended) β-Turn mimetic Metal chelator ×2

Functional group

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

Ring system

Benzene ×2 Chromane Chromene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.729522-
DOCK_BASE_INTER_RANK-0.749937-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK3.447588-
DOCK_FINAL_RANK6.638876-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA161-
DOCK_IFP::A:ALA181-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR171-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615184-
DOCK_MAX_CLASH_OVERLAP0.615368-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.941893-
DOCK_PRE_RANK5.601199-
DOCK_PRIMARY_POSE_ID2009-
DOCK_PRIMARY_POSE_ID18557-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ALA16;A:ALA18;A:ARG116;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:LEU101;A:THR74;A:TYR17;A:TYR49-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCCNC(=O)C1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCCNC(=O)C1CCc2ccccc2O1-
DOCK_SCORE-23.225000-
DOCK_SCORE-16.562900-
DOCK_SCORE_INTER-24.074200-
DOCK_SCORE_INTER-24.747900-
DOCK_SCORE_INTER_KCAL-5.750026-
DOCK_SCORE_INTER_KCAL-5.910937-
DOCK_SCORE_INTER_NORM-0.729522-
DOCK_SCORE_INTER_NORM-0.749937-
DOCK_SCORE_INTRA0.849266-
DOCK_SCORE_INTRA8.183770-
DOCK_SCORE_INTRA_KCAL0.202844-
DOCK_SCORE_INTRA_KCAL1.954661-
DOCK_SCORE_INTRA_NORM0.025735-
DOCK_SCORE_INTRA_NORM0.247993-
DOCK_SCORE_KCAL-5.547198-
DOCK_SCORE_KCAL-3.955982-
DOCK_SCORE_NORM-0.703787-
DOCK_SCORE_NORM-0.501907-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001240-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000038-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FORMULAC25H30N2O6-
DOCK_SOURCE_FORMULAC25H30N2O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.758160-
DOCK_SOURCE_LOGP2.758160-
DOCK_SOURCE_MW454.523000-
DOCK_SOURCE_MW454.523000-
DOCK_SOURCE_NAMEMK2-
DOCK_SOURCE_NAMEMK2-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA128.120000-
DOCK_SOURCE_TPSA128.120000-
DOCK_STRAIN_DELTA20.428249-
DOCK_STRAIN_DELTA29.294618-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT10-
EXACT_MASS454.21038667999994Da
FORMULAC25H30N2O6-
HBA6-
HBD5-
LOGP2.7581600000000015-
MOL_WEIGHT454.5230000000002g/mol
QED_SCORE0.2594247390120863-
ROTATABLE_BONDS6-
TPSA128.12A^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
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 3.447587785539943 -23.225 16 0.76 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 4
native pose available
 6.6388759203230885 -16.5629 12 0.71 - Best pose
T02 — T02 4 poses · report dockmulti_91311c650f2e_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
2009 3.447587785539943 -0.729522 -23.225 4 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 20.4 Open pose
2006 4.971445155780347 -0.798718 -24.0361 4 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 25.5 Open pose
2007 6.304011899515646 -0.722718 -24.3025 10 20 16 0.76 0.40 0.40 0.40 - no geometry warning; 14 clashes; 12 protein contact clashes; moderate strain Δ 18.8 Open pose
2008 6.191899205419967 -0.782736 -23.6519 4 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 25.4 Open pose
T10 — T10 4 poses · report dockmulti_91311c650f2e_T10
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
751 6.6388759203230885 -0.749937 -16.5629 11 15 12 0.71 0.31 0.27 0.45 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 29.3 Open pose
753 7.009181934389616 -0.61172 -16.4219 5 15 14 0.82 0.08 0.27 0.45 - no geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 25.9 Open pose
752 7.010399302248581 -0.690644 -11.3878 10 14 14 0.82 0.31 0.36 0.55 - no geometry warning; 13 clashes; 13 protein contact clashes; high strain Δ 29.9 Open pose
750 10.321327114228357 -0.725751 -21.2922 7 18 15 0.88 0.15 0.18 0.36 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 29.4 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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