UCSF

ZINC13679238

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 24 Yes

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) 3.87 7.89 -14.21 2 5 0 67 338.798 4

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 8800 0.29 Binding ≤ 10μM
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 8800 0.29 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 1400 0.34 Functional ≤ 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.