UCSF

ZINC34016620

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2009 31 No

Popular Name: B581 B581

Find On: PubMed — Wikipedia — Google

CAS Number: 149759-96-6

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) -0.35 7.28 -68.22 6 7 0 124 470.705 16 ↓
Hi High (pH 8-9.5) -0.35 8.42 -109.32 7 7 0 126 470.705 16 ↓
Hi High (pH 8-9.5) -0.35 7.44 -75.79 6 7 0 121 470.705 16 ↓
Hi High (pH 8-9.5) -0.35 6.85 -52.5 5 7 -1 119 469.697 16 ↓
Hi High (pH 8-9.5) -0.35 7.8 -83.32 6 7 -1 121 469.697 16 ↓
Mid Mid (pH 6-8) -0.35 7.7 -150.62 7 7 1 126 471.713 16 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.29 Binding ≤ 10μM
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
Q6IE76-1-E Squalene Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 21 0.35 Binding ≤ 1μM
FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 21 0.35 Binding ≤ 1μM
Q6IE76_BOVIN Q6IE76 Squalene Synthetase, Bovin 21 0.35 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 300 0.29 Binding ≤ 1μM
FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 21 0.35 Binding ≤ 10μM
FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 21 0.35 Binding ≤ 10μM
Q6IE76_BOVIN Q6IE76 Squalene Synthetase, Bovin 21 0.35 Binding ≤ 10μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 300 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis
Inactivation, recovery and regulation of the phototransduction cascade
PPARA activates gene expression

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

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