UCSF

ZINC27079783

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 33 Yes

Popular Name: (S)-Methyl 2-(N-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate (S)-Methyl 2-(N-((2'-(1H-tetrazo…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 137863-17-3 , [137863-17-3]

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) 5.15 12.58 -50.24 0 8 -1 99 448.547 11 ↓
Lo Low (pH 4.5-6) 5.15 12.68 -14.27 1 8 0 101 449.555 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5399578 IBM Patent Data

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 60 0.31 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 68 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 60 0.31 Binding ≤ 1μM
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 60 0.31 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 68 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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