UCSF

ZINC26144682

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 34 No

Popular Name: (2S)-2-[[3-[[(4-cyanophenyl)methyl-(1H-imidazol-4-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfa (2S)-2-[[3-[[(4-cyanophenyl)meth…

Find On: PubMed — Wikipedia — Google

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) 0.26 12.44 -92.56 3 8 0 126 477.59 12 ↓
Mid Mid (pH 6-8) 0.26 12 -60 2 8 -1 125 476.582 12 ↓
Mid Mid (pH 6-8) 0.26 13.05 -95.87 3 8 0 126 477.59 12 ↓
Lo Low (pH 4.5-6) 0.26 14.24 -151.95 4 8 1 127 478.598 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.33 Functional ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 6200 0.21 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 6200 0.21 Binding ≤ 10μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 12 0.33 Functional ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 12 0.33 Functional ≤ 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.