FAIRMol

MK131

ID 867

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.854976-
DOCK_BASE_INTER_RANK-0.945656-
DOCK_BASE_INTER_RANK-1.093780-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK1.968484-
DOCK_FINAL_RANK1.466215-
DOCK_FINAL_RANK1.554822-
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:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN1861-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL91-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.709390-
DOCK_MAX_CLASH_OVERLAP0.709428-
DOCK_MAX_CLASH_OVERLAP0.709474-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.790312-
DOCK_PRE_RANK1.411424-
DOCK_PRE_RANK1.281980-
DOCK_PRIMARY_POSE_ID2288-
DOCK_PRIMARY_POSE_ID986-
DOCK_PRIMARY_POSE_ID2952-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLN186;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:THR184;A:THR195;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDc1nc(NC2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCAFFOLDc1nc(NC2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCAFFOLDc1nc(NC2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCORE-22.261700-
DOCK_SCORE-26.317500-
DOCK_SCORE-31.294200-
DOCK_SCORE_INTER-30.625900-
DOCK_SCORE_INTER-26.478400-
DOCK_SCORE_INTER-23.939300-
DOCK_SCORE_INTER_KCAL-6.324260-
DOCK_SCORE_INTER_KCAL-5.717806-
DOCK_SCORE_INTER_KCAL-7.314874-
DOCK_SCORE_INTER_NORM-0.945656-
DOCK_SCORE_INTER_NORM-0.854976-
DOCK_SCORE_INTER_NORM-1.093780-
DOCK_SCORE_INTRA1.677600-
DOCK_SCORE_INTRA-0.668303-
DOCK_SCORE_INTRA0.160901-
DOCK_SCORE_INTRA_KCAL0.400688-
DOCK_SCORE_INTRA_KCAL0.038431-
DOCK_SCORE_INTRA_KCAL-0.159621-
DOCK_SCORE_INTRA_NORM-0.023868-
DOCK_SCORE_INTRA_NORM0.005746-
DOCK_SCORE_INTRA_NORM0.059914-
DOCK_SCORE_KCAL-5.317118-
DOCK_SCORE_KCAL-7.474494-
DOCK_SCORE_KCAL-6.285830-
DOCK_SCORE_NORM-1.117650-
DOCK_SCORE_NORM-0.939910-
DOCK_SCORE_NORM-0.795061-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H23N6O6+-
DOCK_SOURCE_FORMULAC16H23N6O6+-
DOCK_SOURCE_FORMULAC16H23N6O6+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP0.289800-
DOCK_SOURCE_LOGP0.289800-
DOCK_SOURCE_LOGP0.289800-
DOCK_SOURCE_MW395.396000-
DOCK_SOURCE_MW395.396000-
DOCK_SOURCE_MW395.396000-
DOCK_SOURCE_NAMEMK131-
DOCK_SOURCE_NAMEMK131-
DOCK_SOURCE_NAMEMK131-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA154.860000-
DOCK_SOURCE_TPSA154.860000-
DOCK_SOURCE_TPSA154.860000-
DOCK_STRAIN_DELTA86.341551-
DOCK_STRAIN_DELTA84.196521-
DOCK_STRAIN_DELTA71.795665-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT02-
EXACT_MASS395.16735887608996Da
FORMULAC16H23N6O6+-
HBA9-
HBD4-
LOGP0.28979999999999967-
MOL_WEIGHT395.39600000000013g/mol
QED_SCORE0.5015251277678101-
ROTATABLE_BONDS6-
TPSA154.86A^2

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
T04 T04 selection_import_t04 1
native pose available
 1.4662149465789707 -22.2617 12 0.63 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.5548221977658128 -31.2942 11 0.65 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.9684843436506891 -26.3175 15 0.71 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
255 1.4662149465789707 -0.854976 -22.2617 5 13 12 0.63 0.33 0.20 0.40 - no geometry warning; 14 clashes; 3 protein contact clashes; 4 cofactor-context clashes; high strain Δ 86.3 Open pose
T05 — T05 1 poses · report selection_import_t05
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
242 1.5548221977658128 -1.09378 -31.2942 13 17 11 0.65 0.43 0.50 0.60 - no geometry warning; 10 clashes; 8 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 71.8 Open pose
T02 — T02 1 poses · report selection_import_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
308 1.9684843436506891 -0.945656 -26.3175 9 16 15 0.71 0.20 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 84.2 Open pose
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…