UCSF

ZINC14243905

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 40 No

Popular Name: N-[4-[[3-butyl-5-[(S)-(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(1H-tetraz N-[4-[[3-butyl-5-[(S)-(4-chlorop…

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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) 4.64 12.65 -82.68 1 10 -1 130 574.09 11 ↓
Lo Low (pH 4.5-6) 4.64 12.66 -40.01 2 10 0 131 575.098 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 33 0.26 Binding ≤ 1μM
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 33 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Rings

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