UCSF

ZINC26574115

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 27 No

Popular Name: (2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxo-butanoyl]amino]-3-cyclohexyl-propanoic (2S)-2-[[(2R)-2-benzyl-4-(hydrox…

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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) 1.17 8.19 -70.26 3 7 -1 119 375.445 9 ↓
Hi High (pH 8-9.5) 1.17 9.44 -127.95 2 7 -2 121 374.437 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPB-1-E Aminopeptidase B (cluster #1 Of 2), Eukaryotic Eukaryotes 42 0.38 Binding ≤ 10μM
AMPE-1-E Aminopeptidase A (cluster #1 Of 2), Eukaryotic Eukaryotes 42 0.38 Binding ≤ 10μM
AMPN-2-E Aminopeptidase N (cluster #2 Of 5), Eukaryotic Eukaryotes 42 0.38 Binding ≤ 10μM
LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPE_HUMAN Q07075 Aminopeptidase A, Human 42 0.38 Binding ≤ 1μM
AMPB_HUMAN Q9H4A4 Aminopeptidase B, Human 42 0.38 Binding ≤ 1μM
AMPN_HUMAN P15144 Aminopeptidase N, Human 42 0.38 Binding ≤ 1μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 10 0.41 Binding ≤ 1μM
AMPE_HUMAN Q07075 Aminopeptidase A, Human 42 0.38 Binding ≤ 10μM
AMPB_HUMAN Q9H4A4 Aminopeptidase B, Human 42 0.38 Binding ≤ 10μM
AMPN_HUMAN P15144 Aminopeptidase N, Human 42 0.38 Binding ≤ 10μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 10 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins
Synthesis of Leukotrienes (LT) and Eoxins (EX)

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