UCSF

ZINC64539138

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: [2-(2-methylphenoxy)-1-phenyl-indol-3-yl]-piperazin-1-yl-methanone [2-(2-methylphenoxy)-1-phenyl-in…

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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) 3.97 12.5 -50.63 2 5 1 51 412.513 4 ↓
Mid Mid (pH 6-8) 3.97 11.22 -13.21 1 5 0 47 411.505 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 21 0.35 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 21 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

Rings

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

No pre-computed analogs available. Try a structural similarity search.