FAIRMol

MK131

ID 1003

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

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

Formula: C16H23N6O6+ | MW: 395.39600000000024

LogP: 0.2897999999999996 | TPSA: 154.85999999999996

HBA/HBD: 9/4 | RotB: 6

InChIKey: VRPQDWOUQXLRKN-MZXFEWSRSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O 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

Secondary amine Alcohol ×2 Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.515279-
DOCK_BASE_INTER_RANK-0.628431-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.891410-
DOCK_FINAL_RANK7.032735-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1891-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.709444-
DOCK_MAX_CLASH_OVERLAP0.709453-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.405371-
DOCK_PRE_RANK2.798918-
DOCK_PRIMARY_POSE_ID7114-
DOCK_PRIMARY_POSE_ID51091-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ASP232;A:HIS241;A:LEU188;A:LEU189;A:MET233;A:PHE113;A:TYR191;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1nc(NC2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCAFFOLDc1nc(NC2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCORE-16.705900-
DOCK_SCORE-18.473400-
DOCK_SCORE_INTER-14.427800-
DOCK_SCORE_INTER-17.596100-
DOCK_SCORE_INTER_KCAL-3.446022-
DOCK_SCORE_INTER_KCAL-4.202758-
DOCK_SCORE_INTER_NORM-0.515279-
DOCK_SCORE_INTER_NORM-0.628431-
DOCK_SCORE_INTRA-2.278120-
DOCK_SCORE_INTRA-0.877315-
DOCK_SCORE_INTRA_KCAL-0.544120-
DOCK_SCORE_INTRA_KCAL-0.209543-
DOCK_SCORE_INTRA_NORM-0.081361-
DOCK_SCORE_INTRA_NORM-0.031333-
DOCK_SCORE_KCAL-3.990137-
DOCK_SCORE_KCAL-4.412298-
DOCK_SCORE_NORM-0.596640-
DOCK_SCORE_NORM-0.659764-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC16H23N6O6+-
DOCK_SOURCE_FORMULAC16H23N6O6+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP0.289800-
DOCK_SOURCE_LOGP0.289800-
DOCK_SOURCE_MW395.396000-
DOCK_SOURCE_MW395.396000-
DOCK_SOURCE_NAMEMK131-
DOCK_SOURCE_NAMEMK131-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA154.860000-
DOCK_SOURCE_TPSA154.860000-
DOCK_STRAIN_DELTA70.100642-
DOCK_STRAIN_DELTA82.563608-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT21-
EXACT_MASS395.1673588760901Da
FORMULAC16H23N6O6+-
HBA9-
HBD4-
LOGP0.2897999999999996-
MOL_WEIGHT395.39600000000024g/mol
QED_SCORE0.5015251277678101-
ROTATABLE_BONDS6-
TPSA154.85999999999996A^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
T04 T04 dockmulti_91311c650f2e_T04 16
native pose available
 5.891409740024111 -16.7059 7 0.37 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 16
native pose available
 7.032734784611533 -18.4734 13 0.93 - Best pose
T04 — T04 16 poses · report dockmulti_91311c650f2e_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
527 5.891409740024111 -0.515279 -16.7059 4 9 7 0.37 0.17 0.20 0.20 - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 70.1 Open pose
528 6.359922493989476 -0.36283 -14.6109 3 13 8 0.42 0.00 0.00 0.20 - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 72.4 Open pose
517 8.364022583352615 -0.41136 -8.84547 0 11 11 0.58 0.00 0.00 0.00 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 83.7 Open pose
521 53.702263615319715 -0.390491 -16.0943 4 10 9 0.47 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
529 54.40281540057171 -0.540214 -19.3742 3 13 12 0.63 0.00 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
515 55.41281723541009 -0.630571 -19.9357 2 11 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
525 56.42092736058264 -0.543513 -19.2566 4 15 13 0.68 0.00 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
518 56.92548383250641 -0.756829 -23.5876 4 14 14 0.74 0.33 0.20 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
524 57.72942329726388 -0.405152 -12.6321 1 11 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
519 58.431984108837334 -0.854976 -22.2617 5 13 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
514 58.71522466402821 -0.567157 -15.3722 7 12 12 0.63 0.33 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
516 60.546706941921016 -0.56026 -12.719 4 13 13 0.68 0.17 0.20 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
526 60.73871815021003 -0.456546 -18.7793 6 14 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 4 protein clashes Open pose
522 62.691023796287 -0.662376 -21.0398 7 14 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 9 clashes; 4 protein clashes Open pose
523 62.85254899909571 -0.579875 -13.9285 6 13 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 5 protein clashes Open pose
520 69.91948374176653 -0.448124 -16.1368 10 12 11 0.58 0.50 0.60 0.80 - yes excluded; geometry warning; 11 clashes; 7 protein clashes Open pose
T21 — T21 16 poses · report dockmulti_91311c650f2e_T21
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
1235 7.032734784611533 -0.628431 -18.4734 8 14 13 0.93 0.33 0.33 0.38 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 82.6 Open pose
1225 8.441691451085614 -0.789636 -20.1777 9 16 13 0.93 0.33 0.33 0.50 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 81.1 Open pose
1231 9.082657087162138 -0.666685 -19.8599 11 15 13 0.93 0.58 0.56 0.62 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 81.9 Open pose
1224 55.183818795300816 -0.739943 -20.637 15 14 12 0.86 0.58 0.56 0.75 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1230 55.49832959546925 -0.731818 -23.2743 12 15 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1232 55.83797235404214 -0.685282 -19.7783 11 17 14 1.00 0.33 0.33 0.62 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1234 56.67463624307634 -0.752278 -24.7967 13 18 14 1.00 0.42 0.44 0.62 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1233 57.23049033369077 -0.724255 -14.9267 16 17 13 0.93 0.67 0.78 0.88 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1228 58.575904788600795 -0.676444 -24.3564 14 14 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
1229 58.73567817729465 -0.684721 -18.1648 13 15 12 0.86 0.67 0.89 1.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
1227 59.42598692321233 -0.78197 -22.6204 16 15 14 1.00 0.83 0.89 1.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
1222 59.744342673684294 -0.678639 -23.7778 16 15 13 0.93 0.75 0.78 0.88 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1223 60.12723507982641 -0.732825 -19.5077 16 15 13 0.93 0.75 0.78 0.88 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
1236 60.481300868577115 -0.797444 -20.7781 13 15 13 0.93 0.67 0.67 0.75 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
1226 61.77427913488611 -0.635959 -20.9696 14 13 11 0.79 0.42 0.44 0.62 - yes excluded; geometry warning; 9 clashes; 5 protein clashes Open pose
1237 62.22107286502941 -0.738013 -24.4913 15 16 12 0.86 0.50 0.56 0.62 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

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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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