UCSF

ZINC01534118

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 33 Yes

Popular Name: [2-butyl-5-chloro-3-[[1-[2-(2,3,4-triaza-5-azanidacyclopenta-1,3-dien-1-yl)phenyl]indol-4-yl]methyl] [2-butyl-5-chloro-3-[[1-[2-(2,3,…

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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) 4.80 0.8 -58.86 1 8 -1 95 460.949 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5374615 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 6.3 0.35 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 6.3 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% )