FAIRMol

MK129

ID 1205

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

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[N+](=O)O)[C@H](O)[C@H]1O

Formula: C10H13N6O6+ | MW: 313.25000000000006

LogP: -1.8725999999999994 | TPSA: 168.84999999999997

HBA/HBD: 9/4 | RotB: 4

InChIKey: VEDFUFFOHNRMHE-FCIPNVEPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern ATP mimic pyrimidine Clear highlight

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

Primary amine Alcohol ×2 Ether

Ring system

Pyrimidine Tetrahydrofuran
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.951949-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK5.560789-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.740749-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK1.718880-
DOCK_PRIMARY_POSE_ID9223-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLY161;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDc1ncc2ncn(C3CCCO3)c2n1-
DOCK_SCORE-23.197400-
DOCK_SCORE_INTER-20.942900-
DOCK_SCORE_INTER_KCAL-5.002128-
DOCK_SCORE_INTER_NORM-0.951949-
DOCK_SCORE_INTRA-2.254540-
DOCK_SCORE_INTRA_KCAL-0.538488-
DOCK_SCORE_INTRA_NORM-0.102479-
DOCK_SCORE_KCAL-5.540606-
DOCK_SCORE_NORM-1.054430-
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_T06_top1000.sdf-
DOCK_SOURCE_FORMULAC10H13N6O6+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP-1.872600-
DOCK_SOURCE_MW313.250000-
DOCK_SOURCE_NAMEMK129-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA168.850000-
DOCK_STRAIN_DELTA76.031822-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
EXACT_MASS313.08910855608997Da
FORMULAC10H13N6O6+-
HBA9-
HBD4-
LOGP-1.8725999999999994-
MOL_WEIGHT313.25000000000006g/mol
QED_SCORE0.4687209318469543-
ROTATABLE_BONDS4-
TPSA168.84999999999997A^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
T06 T06 dockmulti_91311c650f2e_T06 16
native pose available
 5.560789032217963 -23.1974 19 0.90 - Best pose
T06 — T06 16 poses · report dockmulti_91311c650f2e_T06
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
644 5.560789032217963 -0.951949 -23.1974 4 20 19 0.90 0.40 0.50 0.50 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 76.0 Open pose
643 5.804658650888118 -0.907501 -19.5097 2 19 19 0.90 0.20 0.25 0.25 - no geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 73.2 Open pose
648 5.846522083739478 -0.883451 -24.0331 5 18 18 0.86 0.40 0.50 0.50 - no geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 75.0 Open pose
651 52.200179294313685 -0.948242 -22.2956 5 18 18 0.86 0.60 0.75 0.75 - no geometry warning; 5 clashes; 5 protein contact clashes Open pose
654 52.63145694971708 -0.827724 -25.7708 5 17 17 0.81 0.40 0.50 0.50 - no geometry warning; 4 clashes; 7 protein contact clashes Open pose
639 53.139949293421815 -0.859542 -18.4826 4 19 17 0.81 0.40 0.50 0.50 - no geometry warning; 5 clashes; 9 protein contact clashes Open pose
645 53.200586210486364 -0.897112 -23.1386 6 17 17 0.81 0.60 0.75 0.75 - no geometry warning; 6 clashes; 8 protein contact clashes Open pose
650 53.05475025379938 -0.755795 -19.6242 2 15 15 0.71 0.40 0.50 0.50 - yes excluded; geometry warning; 3 clashes; 1 protein clash Open pose
653 54.37990667515645 -0.859843 -22.6612 4 18 18 0.86 0.40 0.50 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
652 54.76678021821124 -0.819203 -21.1374 3 17 17 0.81 0.40 0.50 0.50 - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
646 55.468616714719964 -0.773475 -21.555 8 16 16 0.76 0.60 0.75 0.75 - yes excluded; geometry warning; 4 clashes; 1 protein clash Open pose
642 56.138875505939836 -0.828866 -18.0284 5 18 15 0.71 0.00 0.25 0.25 - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
641 56.27364713483435 -0.961038 -23.8682 5 19 18 0.86 0.60 0.75 0.75 - yes excluded; geometry warning; 3 clashes; 2 protein clashes Open pose
640 56.324016842093364 -0.911456 -21.3999 4 21 19 0.90 0.40 0.50 0.50 - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
647 57.227514097395485 -0.929895 -24.6698 5 18 18 0.86 0.20 0.25 0.50 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
649 59.22707714267533 -0.950589 -24.8296 11 18 17 0.81 0.40 0.50 0.75 - yes excluded; geometry warning; 5 clashes; 3 protein clashes 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.