UCSF

ZINC13744594

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 36 Yes

Popular Name: 6-butyl-2-methyl-5-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-(2-thienylmethyl)pyrimidin-4-one 6-butyl-2-methyl-5-[[4-[2-(1H-te…

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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) 6.25 15.06 -57.49 0 7 -1 88 495.632 9 ↓
Lo Low (pH 4.5-6) 6.25 15.09 -17.79 1 7 0 89 496.64 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 1.27 0.35 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 1.27 0.35 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 1.27 0.35 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 1.27 0.35 Binding ≤ 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% )