FAIRMol

OHD_TC2_69

ID 2655

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: CNc1ncnc2c1CCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Formula: C12H18N4O4 | MW: 282.3

LogP: -1.6801999999999988 | TPSA: 110.97000000000001

HBA/HBD: 8/4 | RotB: 3

InChIKey: PUNRKZVEYFWHEC-MFYTUXHUSA-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 ×3 H-bond acceptor O H-bond donor ×4 Ionizable base Polyol P-gp efflux flag

Functional group

Secondary amine Alcohol ×3 Tertiary amine Ether

Ring system

Pyrimidine Tetrahydrofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.250180-
DOCK_BASE_INTER_RANK-1.379740-
DOCK_BASE_INTER_RANK-1.663280-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.345444-
DOCK_FINAL_RANK-1.089053-
DOCK_FINAL_RANK3.368934-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER991-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.691820-
DOCK_MAX_CLASH_OVERLAP0.691726-
DOCK_MAX_CLASH_OVERLAP0.691762-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.296677-
DOCK_PRE_RANK-1.138635-
DOCK_PRE_RANK3.324567-
DOCK_PRIMARY_POSE_ID13636-
DOCK_PRIMARY_POSE_ID4154-
DOCK_PRIMARY_POSE_ID8188-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:MET98;A:SER99;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ARG14;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_SCAFFOLDc1ncc2c(n1)N(C1CCCO1)CC2-
DOCK_SCAFFOLDc1ncc2c(n1)N(C1CCCO1)CC2-
DOCK_SCAFFOLDc1ncc2c(n1)N(C1CCCO1)CC2-
DOCK_SCORE-27.524800-
DOCK_SCORE-22.028900-
DOCK_SCORE-17.252000-
DOCK_SCORE_INTER-27.594900-
DOCK_SCORE_INTER-25.003600-
DOCK_SCORE_INTER-33.265600-
DOCK_SCORE_INTER_KCAL-6.590931-
DOCK_SCORE_INTER_KCAL-7.945355-
DOCK_SCORE_INTER_KCAL-5.972010-
DOCK_SCORE_INTER_NORM-1.250180-
DOCK_SCORE_INTER_NORM-1.379740-
DOCK_SCORE_INTER_NORM-1.663280-
DOCK_SCORE_INTRA5.740820-
DOCK_SCORE_INTRA10.342900-
DOCK_SCORE_INTRA2.974660-
DOCK_SCORE_INTRA_KCAL2.470360-
DOCK_SCORE_INTRA_KCAL0.710486-
DOCK_SCORE_INTRA_KCAL1.371172-
DOCK_SCORE_INTRA_NORM0.287041-
DOCK_SCORE_INTRA_NORM0.517147-
DOCK_SCORE_INTRA_NORM0.148733-
DOCK_SCORE_KCAL-4.120571-
DOCK_SCORE_KCAL-5.261515-
DOCK_SCORE_KCAL-6.574188-
DOCK_SCORE_NORM-0.862598-
DOCK_SCORE_NORM-1.101450-
DOCK_SCORE_NORM-1.376240-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H18N4O4-
DOCK_SOURCE_FORMULAC12H18N4O4-
DOCK_SOURCE_FORMULAC12H18N4O4-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP-1.680200-
DOCK_SOURCE_LOGP-1.680200-
DOCK_SOURCE_LOGP-1.680200-
DOCK_SOURCE_MW282.300000-
DOCK_SOURCE_MW282.300000-
DOCK_SOURCE_MW282.300000-
DOCK_SOURCE_NAMEOHD_TC2_69-
DOCK_SOURCE_NAMEOHD_TC2_69-
DOCK_SOURCE_NAMEOHD_TC2_69-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA110.970000-
DOCK_SOURCE_TPSA110.970000-
DOCK_SOURCE_TPSA110.970000-
DOCK_STRAIN_DELTA31.925337-
DOCK_STRAIN_DELTA34.568130-
DOCK_STRAIN_DELTA34.165119-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
DOCK_TARGETT21-
DOCK_TARGETT07-
EXACT_MASS282.132805056Da
FORMULAC12H18N4O4-
HBA8-
HBD4-
LOGP-1.6801999999999988-
MOL_WEIGHT282.3g/mol
QED_SCORE0.5201127153441326-
ROTATABLE_BONDS3-
TPSA110.97000000000001A^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
T07 T07 selection_import_t07 1
native pose available
 -1.0890531032876152 -27.5248 13 0.68 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.345444028789701 -22.0289 11 0.79 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.368934264318845 -17.252 13 0.68 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
91 -1.0890531032876152 -1.66328 -27.5248 8 13 13 0.68 0.17 0.20 0.40 - no geometry warning; 4 clashes; 5 cofactor-context clashes; high strain Δ 34.6 Open pose
T21 — T21 1 poses · report selection_import_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
78 3.345444028789701 -1.25018 -22.0289 13 17 11 0.79 0.50 0.67 0.75 - no geometry warning; 5 clashes; 2 protein clashes; high strain Δ 34.2 Open pose
T13 — T13 1 poses · report selection_import_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
58 3.368934264318845 -1.37974 -17.252 12 14 13 0.68 0.78 0.86 0.86 - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 31.9 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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