FAIRMol

MK131

ID 3165

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: O=[N+](O)OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@H]1O

Formula: C16H23N6O6+ | MW: 395.39600000000013

LogP: 0.28979999999999967 | TPSA: 154.86

HBA/HBD: 9/4 | RotB: 6

InChIKey: VRPQDWOUQXLRKN-CNXAATOLSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor ×4 Ionizable base Polyol

Functional group

Secondary amine Alcohol ×2 Ether

Ring system

Pyrimidine Tetrahydrofuran Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.476452-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.537843-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.709407-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.084027-
DOCK_PRIMARY_POSE_ID43362-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:MET113;A:SER109;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1nc(NC2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCORE-21.878400-
DOCK_SCORE_INTER-13.340700-
DOCK_SCORE_INTER_KCAL-3.186373-
DOCK_SCORE_INTER_NORM-0.476452-
DOCK_SCORE_INTRA-8.537760-
DOCK_SCORE_INTRA_KCAL-2.039210-
DOCK_SCORE_INTRA_NORM-0.304920-
DOCK_SCORE_KCAL-5.225568-
DOCK_SCORE_NORM-0.781372-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC16H23N6O6+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP0.289800-
DOCK_SOURCE_MW395.396000-
DOCK_SOURCE_NAMEMK131-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA154.860000-
DOCK_STRAIN_DELTA69.563598-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
EXACT_MASS395.16735887608996Da
FORMULAC16H23N6O6+-
HBA9-
HBD4-
LOGP0.28979999999999967-
MOL_WEIGHT395.39600000000013g/mol
QED_SCORE0.5015251277678101-
ROTATABLE_BONDS6-
TPSA154.86A^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
T18 T18 dockmulti_91311c650f2e_T18 16
native pose available
 5.537843102260272 -21.8784 7 0.54 - Best pose
T18 — T18 16 poses · report dockmulti_91311c650f2e_T18
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
1275 5.537843102260272 -0.476452 -21.8784 6 7 7 0.54 - - - - no geometry warning; 10 clashes; 1 protein contact clash; high strain Δ 69.6 Open pose
1279 6.612182687384941 -0.568017 -22.3078 7 10 8 0.62 - - - - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 70.1 Open pose
1274 7.0545150210026755 -0.487642 -13.7817 4 12 7 0.54 - - - - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 78.6 Open pose
1282 53.42169584640781 -0.533677 -16.2482 4 11 7 0.54 - - - - no geometry warning; 7 clashes; 7 protein contact clashes Open pose
1271 53.43519602973483 -0.557988 -18.3344 9 11 9 0.69 - - - - no geometry warning; 7 clashes; 7 protein contact clashes Open pose
1270 53.69295577019675 -0.482977 -12.8725 6 12 7 0.54 - - - - no geometry warning; 7 clashes; 8 protein contact clashes Open pose
1278 55.295477074824426 -0.432222 -10.9295 3 13 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1273 55.30581269954774 -0.660097 -21.5131 9 15 9 0.69 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1276 55.34605517299467 -0.719835 -22.8466 8 11 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1284 55.65372610164914 -0.56824 -17.7584 8 15 6 0.46 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1285 55.7846113179196 -0.504832 -16.5223 6 13 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1283 56.656083184506215 -0.565641 -18.3038 11 12 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
1280 57.62005674892269 -0.653783 -20.8292 10 12 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1272 58.3966627923615 -0.751008 -28.3633 6 11 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1277 58.61265916875105 -0.469748 -15.3325 8 15 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
1281 60.48140153465625 -0.511462 -15.179 9 15 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 4 protein clashes 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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