UCSF

ZINC03935277

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 44 No

Popular Name: N-[[1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]carbamoyl-ethoxy-methyl]-2-morpholinosulfonyla N-[[1-(cyclohexylmethyl)-2,3-dih…

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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) 2.75 2.72 -45.39 4 12 -1 169 639.836 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.25 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_BOVIN P80209 Cathepsin D, Bovin 14 0.25 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 0.25 0.31 Binding ≤ 1μM
CATD_BOVIN P80209 Cathepsin D, Bovin 14 0.25 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 0.25 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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