UCSF

ZINC36330349

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 35 Yes

Popular Name: (2S)-2-[[(3R,3aR,5aR,6R,9S,9aS,9bS)-3-[(1S)-1,5-dimethylhexyl]-9-ethyl-3a,6-dimethyl-7-oxo-1,2,3,4,5 (2S)-2-[[(3R,3aR,5aR,6R,9S,9aS,9…

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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) 6.96 17.31 -140.74 0 5 -2 97 488.709 11 ↓
Mid Mid (pH 6-8) 6.96 15.38 -49.5 1 5 -1 94 489.717 11 ↓
Mid Mid (pH 6-8) 6.96 15.3 -54.42 1 5 -1 94 489.717 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.22 Binding ≤ 10μM
FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 3000 0.22 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 3000 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
Inactivation, recovery and regulation of the phototransduction cascade

Rings

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

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