UCSF

ZINC13446849

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 35 Yes

Popular Name: (6S)-1-[(4-aminophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carbox (6S)-1-[(4-aminophenyl)methyl]-5…

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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) 1.27 13.96 -72.05 2 7 -1 104 465.533 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4812462; US4816463 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.27 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 150 0.27 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 150 0.27 Binding ≤ 1μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 150 0.27 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 150 0.27 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 150 0.27 Binding ≤ 10μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 150 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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