UCSF

ZINC13714319

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 Yes

Popular Name: 1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-; 8-Butyl-1-methyl-7-phenyl-1H-imidazo(2,1-f)purine-2,4(3H,8H)-dione; LS-80049 1H-Imidazo(2,1-f)purine-2,4(3H,8…

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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) 2.52 11.41 -11.15 1 7 0 77 337.383 4 ↓
Mid Mid (pH 6-8) 2.52 11.87 -35.81 2 7 1 78 338.391 4 ↓

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 8300 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 1500 0.33 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% )