FAIRMol

OHD_TB2020_21

ID 1763

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

SMILES: Nc1cc(OCc2ccccc2)nc(N)[nH+]1

Formula: C11H13N4O+ | MW: 217.252

LogP: 0.6391 | TPSA: 88.3

HBA/HBD: 4/2 | RotB: 3

InChIKey: MVIHQMTVQZOYCE-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Aryl ether Ether

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.761270-
DOCK_BASE_INTER_RANK-1.755180-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK1.118668-
DOCK_FINAL_RANK0.078024-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.678506-
DOCK_MAX_CLASH_OVERLAP0.678486-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.095284-
DOCK_PRE_RANK0.065753-
DOCK_PRIMARY_POSE_ID2061-
DOCK_PRIMARY_POSE_ID2745-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LYS198;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDc1ccc(COc2cc[nH+]cn2)cc1-
DOCK_SCAFFOLDc1ccc(COc2cc[nH+]cn2)cc1-
DOCK_SCORE-26.286400-
DOCK_SCORE-26.373100-
DOCK_SCORE_INTER-28.180400-
DOCK_SCORE_INTER-28.082900-
DOCK_SCORE_INTER_KCAL-6.730776-
DOCK_SCORE_INTER_KCAL-6.707488-
DOCK_SCORE_INTER_NORM-1.761270-
DOCK_SCORE_INTER_NORM-1.755180-
DOCK_SCORE_INTRA1.893970-
DOCK_SCORE_INTRA1.709830-
DOCK_SCORE_INTRA_KCAL0.452367-
DOCK_SCORE_INTRA_KCAL0.408386-
DOCK_SCORE_INTRA_NORM0.118373-
DOCK_SCORE_INTRA_NORM0.106865-
DOCK_SCORE_KCAL-6.278401-
DOCK_SCORE_KCAL-6.299109-
DOCK_SCORE_NORM-1.642900-
DOCK_SCORE_NORM-1.648320-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC11H13N4O+-
DOCK_SOURCE_FORMULAC11H13N4O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS16.000000-
DOCK_SOURCE_HEAVY_ATOMS16.000000-
DOCK_SOURCE_LOGP0.639100-
DOCK_SOURCE_LOGP0.639100-
DOCK_SOURCE_MW217.252000-
DOCK_SOURCE_MW217.252000-
DOCK_SOURCE_NAMEOHD_TB2020_21-
DOCK_SOURCE_NAMEOHD_TB2020_21-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA88.300000-
DOCK_SOURCE_TPSA88.300000-
DOCK_STRAIN_DELTA18.775637-
DOCK_STRAIN_DELTA7.658921-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
EXACT_MASS217.10838745609Da
FORMULAC11H13N4O+-
HBA4-
HBD2-
LOGP0.6391-
MOL_WEIGHT217.252g/mol
QED_SCORE0.7891747711451206-
ROTATABLE_BONDS3-
TPSA88.3A^2

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
T05 T05 selection_import_t05 1
native pose available
 0.07802416197495844 -26.3731 11 0.65 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.118668204221675 -26.2864 12 0.63 - Best pose
T05 — T05 1 poses · report selection_import_t05
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
35 0.07802416197495844 -1.75518 -26.3731 7 13 11 0.65 0.71 0.67 0.80 - no geometry warning; 7 clashes; 6 protein contact clashes; 1 severe cofactor-context clash Open pose
T04 — T04 1 poses · report selection_import_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
28 1.118668204221675 -1.76127 -26.2864 6 12 12 0.63 0.83 0.80 0.80 - no geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash Open pose
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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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