UCSF

ZINC12427841

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 15th, 2008 26 Yes

Popular Name: 6-(4-hydroxybutyl)-4-methyl-7-phenyl-purino[7,8-a]imidazole-1,3-dione 6-(4-hydroxybutyl)-4-methyl-7-ph…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 -2.71 -12.7 2 8 0 97 353.382 5 ↓
Mid Mid (pH 6-8) 1.00 -2.44 -38.5 3 8 1 99 354.39 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1600 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHB-mediated forward signaling
Ephrin signaling

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.