UCSF

ZINC36330381

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 40 No

Popular Name: (2S)-4-[bromo(chloro)BLAHyl]-N1-butyl-N2-(3-pyridylmethyl)piperazine-1,2-dicarboxamide (2S)-4-[bromo(chloro)BLAHyl]-N1-…

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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) 5.26 12.47 -16.46 2 8 0 90 625.999 7 ↓
Mid Mid (pH 6-8) 5.26 14.17 -53.37 3 8 1 92 627.007 7 ↓
Lo Low (pH 4.5-6) 5.26 14.64 -98.4 4 8 2 93 628.015 7 ↓

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 9 0.28 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.28 Binding ≤ 10μM
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.26 Functional ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 9.1 0.28 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 9.1 0.28 Binding ≤ 1μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 9.1 0.28 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 9.1 0.28 Binding ≤ 10μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 45 0.26 Functional ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 45 0.26 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.