UCSF

ZINC45245466

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2010 31 Yes

Popular Name: 7-(5-hydroxy-2-methyl-phenyl)-6-(2-methoxyphenyl)-4-methyl-purino[7,8-a]imidazole-1,3-dione 7-(5-hydroxy-2-methyl-phenyl)-6-…

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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) 2.48 9.83 -14.45 2 9 0 107 417.425 3 ↓
Hi High (pH 8-9.5) 2.94 7.1 -60.72 1 9 -1 110 416.417 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EPHA1-1-E Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
EPHA2-1-E Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
EPHA3-1-E Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
EPHA4-1-E Ephrin Type-A Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
EPHA5-1-E Ephrin Type-A Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
EPHA7-1-E Ephrin Type-A Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1118 0.27 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
EPHB1-1-E Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
EPHB2-1-E Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
EPHB3-1-E Ephrin Type-B Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.35 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EPHA1_HUMAN P21709 Ephrin Type-A Receptor 1, Human 2.9 0.39 Binding ≤ 1μM
EPHA2_HUMAN P29317 Ephrin Type-A Receptor 2, Human 2.3 0.39 Binding ≤ 1μM
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 40 0.33 Binding ≤ 1μM
EPHA4_HUMAN P54764 Ephrin Type-A Receptor 4, Human 3.3 0.38 Binding ≤ 1μM
EPHA5_HUMAN P54756 Ephrin Type-A Receptor 5, Human 3 0.38 Binding ≤ 1μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 4.5 0.38 Binding ≤ 1μM
EPHB1_HUMAN P54762 Ephrin Type-B Receptor 1, Human 1.1 0.40 Binding ≤ 1μM
EPHB2_HUMAN P29323 Ephrin Type-B Receptor 2, Human 1.2 0.40 Binding ≤ 1μM
EPHB3_HUMAN P54753 Ephrin Type-B Receptor 3, Human 15 0.35 Binding ≤ 1μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1.6 0.40 Binding ≤ 1μM
EPHA1_HUMAN P21709 Ephrin Type-A Receptor 1, Human 2.9 0.39 Binding ≤ 10μM
EPHA2_HUMAN P29317 Ephrin Type-A Receptor 2, Human 2.3 0.39 Binding ≤ 10μM
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 40 0.33 Binding ≤ 10μM
EPHA4_HUMAN P54764 Ephrin Type-A Receptor 4, Human 3.3 0.38 Binding ≤ 10μM
EPHA5_HUMAN P54756 Ephrin Type-A Receptor 5, Human 3 0.38 Binding ≤ 10μM
EPHA7_HUMAN Q15375 Ephrin Type-A Receptor 7, Human 1118 0.27 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 4.5 0.38 Binding ≤ 10μM
EPHB1_HUMAN P54762 Ephrin Type-B Receptor 1, Human 1.1 0.40 Binding ≤ 10μM
EPHB2_HUMAN P29323 Ephrin Type-B Receptor 2, Human 1.2 0.40 Binding ≤ 10μM
EPHB3_HUMAN P54753 Ephrin Type-B Receptor 3, Human 15 0.35 Binding ≤ 10μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1.6 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Ephrin signaling
L1CAM interactions
POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation

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

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