UCSF

ZINC05138967

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 20 No

Popular Name: 2-(2'-hydroxyphenyl)-3-(3-mercaptopropanoyl)-4-thiazolidine carboxylic acid; 4-Thiazolidinecarboxylic acid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-; C13H15NO4S2; LS-176984; SA 446; SA-446; rentiapril 2-(2'-hydroxyphenyl)-3-(3-mercap…

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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) -0.07 -2.68 -56.6 1 5 -1 80 312.392 4 ↓
Hi High (pH 8-9.5) -0.07 -3.64 -111.9 1 5 -2 80 311.384 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 19.9526231 0.54 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 19.9526231 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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