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Analogs

36153374
36153374
28107288
28107288

Draw Identity 99% 90% 80% 70%

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

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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

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 5.67 -11.16 0 3 0 37 239.34 0 ↓

Analogs

36153371
36153371

Draw Identity 99% 90% 80% 70%

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,…

Find On: PubMed — Wikipedia — Google

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

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 ↓

Parameters Provided:

ring.id = 74180
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 74180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74180&filter.purchasability=annotated

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