UCSF

ZINC29320524

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 31 No

Popular Name: 2-[(3R)-3-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]a 2-[(3R)-3-[[(1R)-1-ethoxycarbony…

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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) 2.26 12.81 -77.66 2 7 0 103 442.537 10 ↓
Mid Mid (pH 6-8) 2.26 11.78 -70.78 1 7 -1 99 441.529 10 ↓

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 860 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 860 0.27 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 2200 0.26 Binding ≤ 10μM

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