UCSF

ZINC52569992

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2010 38 Yes

Popular Name: 3-(3-methoxyphenyl)-7-[4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]-2-(4-pyridyl)py 3-(3-methoxyphenyl)-7-[4-[(1R,5S…

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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) 4.76 14.96 -50 1 7 1 60 503.63 5 ↓
Hi High (pH 8-9.5) 4.76 12.65 -13.9 0 7 0 59 502.622 5 ↓
Lo Low (pH 4.5-6) 4.76 15.42 -87.55 2 7 2 61 504.638 5 ↓

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 17 0.29 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 1900 0.21 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 17 0.29 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 17 0.29 Binding ≤ 10μM
Z103203 Z103203 A375 1900 0.21 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

Rings

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

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