UCSF

ZINC64549032

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 42 No

Popular Name: 2-[2-[4-[(1S)-1-(aminomethyl)-2-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]ethyl]-3-methyl-p 2-[2-[4-[(1S)-1-(aminomethyl)-2-…

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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) 7.70 13.72 -67.87 5 6 1 98 608.586 14 ↓

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 103 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 1.02 0.30 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 1.02 0.30 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.