UCSF

ZINC49567405

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 28 No

Popular Name: 5-[5-(2-dimethylaminoethyloxy)-3-(4-pyridyl)-1H-pyrrol-2-yl]indan-1-one 5-[5-(2-dimethylaminoethyloxy)-3…

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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) 2.09 5.92 -46.84 2 6 0 72 377.468 6 ↓
Lo Low (pH 4.5-6) 2.09 6.38 -46.15 3 6 0 73 378.476 6 ↓

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 2 0.43 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 2.4 0.43 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 2.4 0.43 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

Rings

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

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