UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(8S)-9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3- 4-[[(8S)-9-cyclopentyl-5-ethyl-6…

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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) 4.54 16.63 -47.81 3 10 1 104 598.772 8 ↓
Lo Low (pH 4.5-6) 4.54 16.86 -87.19 4 10 2 105 599.78 8 ↓

Analogs

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Popular Name: 4-[[(8R)-9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3- 4-[[(8R)-9-cyclopentyl-5-ethyl-6…

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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) 4.54 17.53 -48.2 3 10 1 104 598.772 8 ↓
Lo Low (pH 4.5-6) 4.54 17.48 -86.89 4 10 2 105 599.78 8 ↓

Analogs

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Popular Name: 3-methoxy-4-[(5-methyl-6-oxo-9-phenethyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-me 3-methoxy-4-[(5-methyl-6-oxo-9-p…

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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) 2.98 14.57 -50.34 3 10 1 104 544.68 8 ↓
Lo Low (pH 4.5-6) 2.98 14.88 -93.24 4 10 2 105 545.688 8 ↓

Analogs

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Popular Name: 4-[[(8S)-9-cyclopentyl-5-ethyl-8-isopropyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino] 4-[[(8S)-9-cyclopentyl-5-ethyl-8…

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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) 5.29 15.09 -47.23 3 10 1 104 564.755 8 ↓
Lo Low (pH 4.5-6) 5.29 15.1 -88.13 4 10 2 105 565.763 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8R)-9-cyclopentyl-5-ethyl-8-isopropyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino] 4-[[(8R)-9-cyclopentyl-5-ethyl-8…

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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) 5.29 15.81 -47.26 3 10 1 104 564.755 8 ↓
Lo Low (pH 4.5-6) 5.29 16.29 -88.69 4 10 2 105 565.763 8 ↓

Parameters Provided:

ring.id = 476502
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 = 476502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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