UCSF

ZINC36330335

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 33 No

Popular Name: 4-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-oct-1-ynyl-benzonitrile 4-[[(R)-(4-cyanophenyl)-(3-methy…

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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) 5.11 18.86 -50.37 1 5 1 76 437.567 9 ↓
Mid Mid (pH 6-8) 5.11 18.35 -14.75 0 5 0 75 436.559 9 ↓

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 160 0.29 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 160 0.29 Binding ≤ 1μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 0.9 0.38 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 0.9 0.38 Binding ≤ 1μM
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 160 0.29 Binding ≤ 10μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 0.9 0.38 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 0.9 0.38 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.