FAIRMol

MK127

ID 3582

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(N4CCCCC4)ncnc32)[C@@H](O)[C@H]1O

Formula: C15H21N6O6+ | MW: 381.3690000000001

LogP: -0.46449999999999986 | TPSA: 146.07

HBA/HBD: 9/3 | RotB: 5

InChIKey: YXWJXPNWXRUZGU-OXUWNYNTSA-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 ×5 H-bond acceptor O ×3 H-bond donor ×3 Polyol P-gp efflux flag

Functional group

Alcohol ×2 Tertiary amine Ether

Ring system

Pyrimidine Tetrahydrofuran Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.806478-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK8.066110-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::B:ARG1131-
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:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.705529-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.290975-
DOCK_PRIMARY_POSE_ID51049-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1nc(N2CCCCC2)c2ncn(C3CCCO3)c2n1-
DOCK_SCORE-25.807500-
DOCK_SCORE_INTER-21.774900-
DOCK_SCORE_INTER_KCAL-5.200848-
DOCK_SCORE_INTER_NORM-0.806478-
DOCK_SCORE_INTRA-4.032580-
DOCK_SCORE_INTRA_KCAL-0.963166-
DOCK_SCORE_INTRA_NORM-0.149355-
DOCK_SCORE_KCAL-6.164018-
DOCK_SCORE_NORM-0.955833-
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_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC15H21N6O6+-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP-0.464500-
DOCK_SOURCE_MW381.369000-
DOCK_SOURCE_NAMEMK127-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA146.070000-
DOCK_STRAIN_DELTA91.585598-
DOCK_STRAIN_OK0-
DOCK_TARGETT21-
EXACT_MASS381.15170881208996Da
FORMULAC15H21N6O6+-
HBA9-
HBD3-
LOGP-0.46449999999999986-
MOL_WEIGHT381.3690000000001g/mol
QED_SCORE0.5811704518298477-
ROTATABLE_BONDS5-
TPSA146.07A^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
T21 T21 dockmulti_91311c650f2e_T21 16
native pose available
 8.066110401194027 -25.8075 13 0.93 - Best 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
1193 8.066110401194027 -0.806478 -25.8075 11 14 13 0.93 0.42 0.44 0.50 - no geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 91.6 Open pose
1204 8.277114907530335 -0.790437 -26.5875 16 16 14 1.00 0.75 0.78 0.88 - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 82.8 Open pose
1197 10.316865543430374 -0.694642 -22.2911 12 16 13 0.93 0.50 0.44 0.50 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 92.2 Open pose
1192 55.59959291546271 -0.796556 -25.9459 15 16 14 1.00 0.58 0.67 0.62 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1202 56.284650417411996 -0.883223 -24.9235 12 16 13 0.93 0.58 0.67 0.88 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1201 56.3601618888882 -0.758289 -23.5849 8 17 14 1.00 0.42 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
1191 57.09991218023253 -0.761191 -23.4482 12 17 13 0.93 0.50 0.56 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1205 57.6121725659312 -0.888178 -26.9834 15 16 14 1.00 0.67 0.78 0.88 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
1194 57.93503217259306 -0.817452 -23.2627 16 16 14 1.00 0.83 0.89 0.88 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1200 58.18487172026451 -0.755063 -25.2537 9 18 14 1.00 0.33 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1190 58.4022912481681 -0.682252 -24.0012 11 15 12 0.86 0.42 0.44 0.62 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
1198 58.629151138180816 -0.922605 -26.9618 9 17 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 6 clashes; 4 protein clashes Open pose
1195 59.085993303073906 -0.871562 -27.1648 15 13 11 0.79 0.58 0.56 0.75 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
1196 59.51155300876128 -0.840906 -25.3505 16 16 14 1.00 0.75 0.78 0.88 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1203 59.72636018354132 -0.832033 -24.2447 16 15 13 0.93 0.75 0.78 0.88 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1199 67.43720029122848 -0.966234 -29.1851 16 15 14 1.00 0.67 0.78 1.00 - yes excluded; geometry warning; 7 clashes; 8 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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