UCSF

ZINC36153374

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 16 No

Popular Name: (6aR,10aR,11aS)-3,4,6a,7,8,9,10,10a,11,11a-decahydro-[1,4]thiazepino[4,3-a]indole-1,5-dione (6aR,10aR,11aS)-3,4,6a,7,8,9,10,…

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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) 2.99 5.65 -10.31 0 3 0 37 239.34 0 ↓

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 7 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 7 0.71 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 7 0.71 Binding ≤ 10μM

Rings

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