UCSF

ZINC13444312

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 35 No

Popular Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(1S)-5-phenylindan-1-yl]-3-sulfanyl-propanoyl]amino]propanoic (2S)-3-(1H-indol-3-yl)-2-[[(2S)-…

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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) 3.47 13.67 -54.2 2 5 -1 85 483.613 8 ↓
Hi High (pH 8-9.5) 3.47 14.21 -107.23 2 5 -2 85 482.605 8 ↓

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 27 0.30 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.27 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 27 0.30 Binding ≤ 1μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 140 0.27 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 14 0.31 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 27 0.30 Binding ≤ 10μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 140 0.27 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 14 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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