UCSF

ZINC64540153

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 41 No

Popular Name: N-[[2-[4-[(1R)-1-(aminomethyl)-2-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]ethyl]-3-methyl- N-[[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) 6.96 15.28 -51.88 4 5 1 75 592.587 12 ↓

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 2 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 138 0.23 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 138 0.23 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.