FAIRMol

MK219

ID 175

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(Cc1cn(CCCc3ccc(O)c(O)c3)nn1)O2

Formula: C25H31N3O4 | MW: 437.5400000000002

LogP: 4.279360000000004 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 6

InChIKey: YTRKCLGAKYJYJE-RUZDIDTESA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Chromene 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
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.898608-
DOCK_BASE_INTER_RANK-1.094790-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK4.454207-
DOCK_FINAL_RANK5.209510-
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:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610246-
DOCK_MAX_CLASH_OVERLAP0.610151-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.906763-
DOCK_PRE_RANK4.809068-
DOCK_PRIMARY_POSE_ID2111-
DOCK_PRIMARY_POSE_ID11209-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY214;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-25.377500-
DOCK_SCORE-31.703700-
DOCK_SCORE_INTER-28.755400-
DOCK_SCORE_INTER-35.033400-
DOCK_SCORE_INTER_KCAL-6.868112-
DOCK_SCORE_INTER_KCAL-8.367587-
DOCK_SCORE_INTER_NORM-0.898608-
DOCK_SCORE_INTER_NORM-1.094790-
DOCK_SCORE_INTRA3.377980-
DOCK_SCORE_INTRA3.329770-
DOCK_SCORE_INTRA_KCAL0.806817-
DOCK_SCORE_INTRA_KCAL0.795302-
DOCK_SCORE_INTRA_NORM0.105562-
DOCK_SCORE_INTRA_NORM0.104055-
DOCK_SCORE_KCAL-6.061314-
DOCK_SCORE_KCAL-7.572302-
DOCK_SCORE_NORM-0.793046-
DOCK_SCORE_NORM-0.990739-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_NAMEMK219-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA21.124068-
DOCK_STRAIN_DELTA18.674036-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT07-
EXACT_MASS437.231456472Da
FORMULAC25H31N3O4-
HBA6-
HBD3-
LOGP4.279360000000004-
MOL_WEIGHT437.5400000000002g/mol
QED_SCORE0.4978425779254861-
ROTATABLE_BONDS6-
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
 4.454207310446545 -25.3775 15 0.71 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 5.20950995921644 -31.7037 14 0.74 - 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
2111 4.454207310446545 -0.898608 -25.3775 4 20 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 21.1 Open pose
2110 6.749900462957392 -0.909592 -23.8784 2 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.2 Open pose
T07 — T07 2 poses · report dockmulti_91311c650f2e_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
771 5.20950995921644 -1.09479 -31.7037 7 17 14 0.74 0.17 0.40 0.40 - no geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 18.7 Open pose
770 8.763070526708601 -1.27139 -31.6043 10 19 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 23.0 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.