FAIRMol

MK131

ID 3411

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-YPHNTLSLSA-N

Recognized patterns

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

NameValueUnit
DOCK_BASE_INTER_RANK-0.550914-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.703675-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.709721-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.533626-
DOCK_PRIMARY_POSE_ID48510-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDc1nc(NC2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCORE-20.617900-
DOCK_SCORE_INTER-15.425600-
DOCK_SCORE_INTER_KCAL-3.684343-
DOCK_SCORE_INTER_NORM-0.550914-
DOCK_SCORE_INTRA-5.192340-
DOCK_SCORE_INTRA_KCAL-1.240170-
DOCK_SCORE_INTRA_NORM-0.185441-
DOCK_SCORE_KCAL-4.924503-
DOCK_SCORE_NORM-0.736355-
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_T20_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_DELTA64.834144-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
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
T20 T20 dockmulti_91311c650f2e_T20 16
native pose available
 5.703674865244572 -20.6179 6 0.75 - Best pose
T20 — T20 16 poses · report dockmulti_91311c650f2e_T20
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
1545 5.703674865244572 -0.550914 -20.6179 6 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 64.8 Open pose
1549 6.254016165670832 -0.521199 -19.9346 5 9 4 0.50 0.50 1.00 1.00 - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 73.0 Open pose
1541 6.272421970533365 -0.528061 -19.3177 4 10 5 0.62 0.50 1.00 1.00 - no geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 76.6 Open pose
1542 52.71998528355533 -0.492255 -16.6948 5 9 8 1.00 0.50 1.00 1.00 - no geometry warning; 7 clashes; 5 protein contact clashes Open pose
1539 52.75192766405342 -0.464413 -14.9429 6 9 8 1.00 0.50 1.00 1.00 - no geometry warning; 7 clashes; 4 protein contact clashes Open pose
1544 52.867722995593454 -0.629952 -20.3613 7 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 7 clashes; 5 protein contact clashes Open pose
1551 53.0625853790551 -0.500319 -18.801 7 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 8 clashes; 5 protein contact clashes Open pose
1547 54.28114915589004 -0.524892 -18.6473 7 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1543 54.768560987006715 -0.531335 -18.3098 4 10 4 0.50 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1548 55.01040879858627 -0.502049 -17.6192 6 8 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1550 55.68277843482949 -0.430842 -11.8953 7 8 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1540 56.331681374203335 -0.585279 -19.7059 8 8 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1546 56.75859268647697 -0.508485 -20.875 5 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1538 56.76052358054671 -0.682189 -21.9533 10 8 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1537 57.040191872393045 -0.663184 -21.9937 5 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1536 60.10202831572678 -0.514049 -19.7916 9 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 3 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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