FAIRMol

MK132

ID 2378

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(NCc4ccccc4)ncnc32)[C@@H](O)[C@@H]1O

Formula: C17H19N6O6+ | MW: 403.37500000000017

LogP: 0.1572999999999996 | TPSA: 154.86

HBA/HBD: 9/4 | RotB: 7

InChIKey: FNSVPKZFRWFUTC-SYEQVDHESA-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 Gatekeeper aromatic Ionizable base Polyol

Functional group

Secondary amine Alcohol ×2 Ether

Ring system

Benzene Pyrimidine Tetrahydrofuran
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.818807-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK6.940358-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.709261-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.702602-
DOCK_PRIMARY_POSE_ID26093-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_SCAFFOLDc1ccc(CNc2ncnc3c2ncn3C2CCCO2)cc1-
DOCK_SCORE-25.436600-
DOCK_SCORE_INTER-23.745400-
DOCK_SCORE_INTER_KCAL-5.671494-
DOCK_SCORE_INTER_NORM-0.818807-
DOCK_SCORE_INTRA-1.691220-
DOCK_SCORE_INTRA_KCAL-0.403941-
DOCK_SCORE_INTRA_NORM-0.058318-
DOCK_SCORE_KCAL-6.075430-
DOCK_SCORE_NORM-0.877125-
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_T13_top1000.sdf-
DOCK_SOURCE_FORMULAC17H19N6O6+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP0.157300-
DOCK_SOURCE_MW403.375000-
DOCK_SOURCE_NAMEMK132-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA154.860000-
DOCK_STRAIN_DELTA65.962600-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
EXACT_MASS403.13605874808997Da
FORMULAC17H19N6O6+-
HBA9-
HBD4-
LOGP0.1572999999999996-
MOL_WEIGHT403.37500000000017g/mol
QED_SCORE0.40085658684873116-
ROTATABLE_BONDS7-
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
T13 T13 dockmulti_91311c650f2e_T13 16
native pose available
 6.940357970578058 -25.4366 15 0.79 - Best pose
T13 — T13 16 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
644 6.940357970578058 -0.818807 -25.4366 11 16 15 0.79 0.67 0.71 0.71 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 66.0 Open pose
641 7.090184969885861 -0.840464 -28.8625 8 15 14 0.74 0.67 0.71 0.71 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 71.4 Open pose
648 7.380891446165079 -0.849101 -27.6659 8 16 13 0.68 0.44 0.43 0.43 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 73.1 Open pose
640 53.85723134976961 -0.867562 -25.1111 11 18 14 0.74 0.56 0.57 0.57 - no geometry warning; 11 clashes; 7 protein contact clashes Open pose
633 53.911617897242095 -0.790046 -27.3773 9 16 15 0.79 0.78 0.86 0.86 - no geometry warning; 8 clashes; 9 protein contact clashes Open pose
638 54.73576691172048 -0.8766 -27.53 10 17 15 0.79 0.56 0.57 0.57 - no geometry warning; 10 clashes; 11 protein contact clashes Open pose
634 55.59443282281876 -0.855376 -29.8056 13 17 15 0.79 0.56 0.57 0.57 - no geometry warning; 10 clashes; 14 protein contact clashes Open pose
642 56.499012975017735 -0.847821 -29.1969 10 18 15 0.79 0.56 0.57 0.57 - no geometry warning; 10 clashes; 17 protein contact clashes Open pose
639 54.86511931853782 -0.837458 -28.2684 11 20 15 0.79 0.33 0.43 0.43 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
636 55.194373626331036 -0.893396 -26.9061 9 16 15 0.79 0.67 0.71 0.71 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
637 55.544597817263465 -0.858621 -26.6514 11 16 13 0.68 0.56 0.57 0.57 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
635 55.812390687804964 -0.840422 -26.9494 8 19 16 0.84 0.67 0.71 0.71 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
643 55.95852873610504 -0.919929 -26.2763 9 19 15 0.79 0.56 0.57 0.71 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
646 55.98002281519035 -0.897794 -26.5499 13 17 15 0.79 0.78 0.86 0.86 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
647 56.54439776736539 -0.812866 -22.4332 14 19 15 0.79 0.56 0.57 0.71 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
645 56.57351496512294 -0.929169 -28.7604 13 19 15 0.79 0.67 0.71 0.71 - yes excluded; geometry warning; 9 clashes; 1 protein clash 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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