UCSF

ZINC52569991

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2010 37 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) 4.22 12.81 -49.88 2 7 1 71 489.603 4
Hi High (pH 8-9.5) 4.22 10.49 -13.6 1 7 0 70 488.595 4
Lo Low (pH 4.5-6) 4.22 13.27 -87.02 3 7 2 72 490.611 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 1 0.34 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 300 0.25 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 1300 0.22 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 270 0.25 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 0.9 0.34 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 0.9 0.34 Binding ≤ 10μM
Z103203 Z103203 A375 300 0.25 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 1300 0.22 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 270 0.25 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.