UCSF

ZINC36330299

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 38 Yes

Popular Name: (2S)-2-[[(5S)-5-benzamido-4-oxo-6-phenyl-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic (2S)-2-[[(5S)-5-benzamido-4-oxo-…

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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) 1.47 12.79 -58.2 3 8 -1 131 510.57 12 ↓

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 800 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RABIT P12822 Angiotensin-converting Enzyme, Rabit 800 0.22 Binding ≤ 1μM
ACE_RABIT P12822 Angiotensin-converting Enzyme, Rabit 800 0.22 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.