UCSF

ZINC26012676

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 29 No

Popular Name: (2S)-2-[[4-[[(2S)-2-amino-3-sulfanyl-propyl]amino]-2-phenyl-benzoyl]amino]-4-methylsulfanyl-butanoic (2S)-2-[[4-[[(2S)-2-amino-3-sulf…

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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) 0.47 7.56 -107.2 5 6 0 109 433.599 11 ↓
Hi High (pH 8-9.5) 0.47 8.04 -98.99 5 6 -1 109 432.591 11 ↓
Hi High (pH 8-9.5) 0.47 7.11 -62.84 4 6 -1 107 432.591 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1998043629A1 IBM Patent Data

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 1 0.43 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 50 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 0.5 0.45 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 0.5 0.45 Binding ≤ 1μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 0.5 0.45 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 0.5 0.45 Binding ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 50 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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