UCSF

ZINC05730882

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2006 21 No

Popular Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-thioxo-9H-purine-2,6-dione 7-[(4-chlorophenyl)methyl]-3-met…

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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) 2.22 3.38 -90.99 0 6 -2 82 320.761 2 ↓
Lo Low (pH 4.5-6) 1.31 7.08 -10.91 2 6 0 76 322.777 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 2100 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ARMS-mediated activation
CREB phosphorylation through the activation of Ras
Frs2-mediated activation
Signalling to p38 via RIT and RIN
Spry regulation of FGF signaling

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

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