UCSF

ZINC13281170

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 13th, 2008 35 Yes

Popular Name: 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenox 4-[(1S)-1-amino-1-(3-methylimida…

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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) 3.39 11.66 -14.34 2 7 0 97 471.605 6 ↓
Mid Mid (pH 6-8) 3.39 12.27 -118.05 4 7 2 100 473.621 6 ↓
Mid Mid (pH 6-8) 3.39 12.13 -48.08 3 7 1 98 472.613 6 ↓

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 8 0.32 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 54 0.29 Binding ≤ 10μM
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.20 Functional ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.20 Functional ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.20 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 13 0.32 Binding ≤ 1μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 0.1 0.40 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 0.1 0.40 Binding ≤ 1μM
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 13 0.32 Binding ≤ 10μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 0.1 0.40 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 0.1 0.40 Binding ≤ 10μM
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 140 0.27 Functional ≤ 10μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 11 0.32 Functional ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 11 0.32 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.