UCSF

ZINC28257521

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 37 No

Popular Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(1S)-4-phenyl-1-phosphono-butyl]amino]pentanoyl]amino]p (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) 1.88 10.87 -141.64 4 9 -2 165 527.558 14 ↓
Mid Mid (pH 6-8) 1.88 9.98 -75.3 5 9 -1 162 528.566 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7100 0.19 Binding ≤ 10μM
NEP-1-E Neprilysin (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ECE1_BOVIN P42891 Endothelin-converting Enzyme 1, Bovin 7100 0.19 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 1100 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.