FAIRMol

MK214

ID 29

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1cn(CCc3cc(O)cc(O)c3)nn1)O2

Formula: C23H27N3O4 | MW: 409.48600000000016

LogP: 3.8032600000000025 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 4

InChIKey: QCXZLXBBBWJSAI-QHCPKHFHSA-N

Recognized patterns

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

Bio motif

Hydroquinone Resorcinol 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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.870388-
DOCK_BASE_INTER_RANK-0.906194-
DOCK_BASE_INTER_RANK-0.839009-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK2.755906-
DOCK_FINAL_RANK4.528396-
DOCK_FINAL_RANK4.072621-
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:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
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:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611515-
DOCK_MAX_CLASH_OVERLAP0.611553-
DOCK_MAX_CLASH_OVERLAP0.611487-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.518400-
DOCK_PRE_RANK4.184926-
DOCK_PRE_RANK3.577652-
DOCK_PRIMARY_POSE_ID2100-
DOCK_PRIMARY_POSE_ID23817-
DOCK_PRIMARY_POSE_ID26126-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;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:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PHE238;A:SER200;A:TYR278;A:TYR389-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-21.667800-
DOCK_SCORE-22.376600-
DOCK_SCORE-19.724900-
DOCK_SCORE_INTER-26.111600-
DOCK_SCORE_INTER-27.185800-
DOCK_SCORE_INTER-25.170300-
DOCK_SCORE_INTER_KCAL-6.236651-
DOCK_SCORE_INTER_KCAL-6.493220-
DOCK_SCORE_INTER_KCAL-6.011825-
DOCK_SCORE_INTER_NORM-0.870388-
DOCK_SCORE_INTER_NORM-0.906194-
DOCK_SCORE_INTER_NORM-0.839009-
DOCK_SCORE_INTRA4.443860-
DOCK_SCORE_INTRA4.809210-
DOCK_SCORE_INTRA5.445340-
DOCK_SCORE_INTRA_KCAL1.061398-
DOCK_SCORE_INTRA_KCAL1.148661-
DOCK_SCORE_INTRA_KCAL1.300598-
DOCK_SCORE_INTRA_NORM0.148129-
DOCK_SCORE_INTRA_NORM0.160307-
DOCK_SCORE_INTRA_NORM0.181511-
DOCK_SCORE_KCAL-5.175267-
DOCK_SCORE_KCAL-5.344561-
DOCK_SCORE_KCAL-4.711213-
DOCK_SCORE_NORM-0.722259-
DOCK_SCORE_NORM-0.745886-
DOCK_SCORE_NORM-0.657497-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
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_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
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_STRAIN_DELTA15.958440-
DOCK_STRAIN_DELTA17.724502-
DOCK_STRAIN_DELTA20.249477-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT12-
DOCK_TARGETT13-
EXACT_MASS409.20015634400005Da
FORMULAC23H27N3O4-
HBA6-
HBD3-
LOGP3.8032600000000025-
MOL_WEIGHT409.48600000000016g/mol
QED_SCORE0.6059275359886755-
ROTATABLE_BONDS4-
TPSA100.63000000000001A^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 2
native pose available
 2.7559061683499744 -21.6678 17 0.81 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 2
native pose available
 4.072621051470321 -19.7249 14 0.74 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 2
native pose available
 4.528395688216868 -22.3766 15 0.94 - Best pose
T02 — T02 2 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
2100 2.7559061683499744 -0.870388 -21.6678 2 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 16.0 Open pose
2101 6.8497103440756355 -0.849747 -22.1203 8 19 17 0.81 0.60 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 20.5 Open pose
T13 — T13 2 poses · report dockmulti_91311c650f2e_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
677 4.072621051470321 -0.839009 -19.7249 5 18 14 0.74 0.22 0.14 0.14 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 20.2 Open pose
678 10.238297970200065 -0.940866 -25.7758 8 19 14 0.74 0.22 0.29 0.29 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 25.4 Open pose
T12 — T12 2 poses · report dockmulti_91311c650f2e_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
874 4.528395688216868 -0.906194 -22.3766 10 20 15 0.94 0.42 0.50 0.50 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 17.7 Open pose
875 7.803410769532292 -0.901929 -24.8944 10 13 13 0.81 0.75 0.70 0.70 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 15.7 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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