UCSF

ZINC64549029

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 43 No

Popular Name: 3-[2-[4-[(1R)-1-(aminomethyl)-2-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]ethyl]-3-methyl-p 3-[2-[4-[(1R)-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) 7.64 17.84 -52.14 3 5 1 66 620.641 13 ↓

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 31 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 30.8 0.24 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 1111 0.19 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.