UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2788930
2788930

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Popular Name: (10aR)-2-benzyl-3-thioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (10aR)-2-benzyl-3-thioxo-10,10a-…

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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) 2.74 -0.66 -8.93 0 3 0 23 308.406 2 ↓

Analogs

2788929
2788929

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Popular Name: (10aS)-2-benzyl-3-thioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (10aS)-2-benzyl-3-thioxo-10,10a-…

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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) 2.74 -0.66 -8.69 0 3 0 23 308.406 2 ↓

Analogs

2789601
2789601
2789602
2789602
2789603
2789603

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Popular Name: (10aR)-2-[(1S)-1-phenylethyl]-3-thioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (10aR)-2-[(1S)-1-phenylethyl]-3-…

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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) 3.30 -0.43 -9.89 0 3 0 23 322.433 2 ↓

Analogs

2789602
2789602
2789603
2789603
2789600
2789600

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Popular Name: (10aR)-2-[(1R)-1-phenylethyl]-3-thioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (10aR)-2-[(1R)-1-phenylethyl]-3-…

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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) 3.30 0.1 -9.2 0 3 0 23 322.433 2 ↓

Analogs

2789603
2789603
2789600
2789600
2789601
2789601

Draw Identity 99% 90% 80% 70%

Popular Name: (10aS)-2-[(1S)-1-phenylethyl]-3-thioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (10aS)-2-[(1S)-1-phenylethyl]-3-…

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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) 3.30 0.04 -10.22 0 3 0 23 322.433 2 ↓

Analogs

2789600
2789600
2789601
2789601

Draw Identity 99% 90% 80% 70%

Popular Name: (10aS)-2-[(1R)-1-phenylethyl]-3-thioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (10aS)-2-[(1R)-1-phenylethyl]-3-…

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Activity (Go SEA)

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) 3.30 0.05 -9.24 0 3 0 23 322.433 2 ↓

Parameters Provided:

ring.id = 236390
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 = 236390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=236390&filter.purchasability=annotated

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