UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5666944
5666944
5666964
5666964
5666968
5666968

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Popular Name: (4aR,11aR)-1,2,3,4,4a,5,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (4aR,11aR)-1,2,3,4,4a,5,8,9,10,1…

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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) 1.48 4.24 -7.43 1 3 0 41 218.3 0 ↓
Mid Mid (pH 6-8) 1.81 -3.39 -99.36 2 3 2 45 220.316 0 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.71 6.79 -44.48 0 5 -1 79 322.425 6 ↓
Mid Mid (pH 6-8) 3.13 9.02 -15.02 0 5 0 73 323.433 7 ↓

Analogs

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Popular Name: methyl methyl

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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 3.71 -47.81 1 6 -1 99 338.424 7 ↓
Mid Mid (pH 6-8) 2.15 5.65 -17.89 1 6 0 93 339.432 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.71 6.75 -43.96 0 5 -1 79 322.425 6 ↓
Hi High (pH 8-9.5) 3.71 6.69 -16.61 0 5 0 79 322.425 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.71 6.94 -43.46 0 5 -1 79 322.425 6 ↓
Hi High (pH 8-9.5) 3.71 6.75 -9.37 0 5 0 79 322.425 7 ↓

Analogs

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Popular Name: methyl methyl

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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 3.7 -47.45 1 6 -1 99 338.424 7 ↓
Hi High (pH 8-9.5) 2.74 4.38 -17.05 1 6 0 99 338.424 8 ↓

Analogs

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Popular Name: methyl methyl

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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 3.5 -47.04 1 6 -1 99 338.424 7 ↓
Hi High (pH 8-9.5) 2.74 3.57 -12.09 1 6 0 99 338.424 8 ↓

Analogs

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Popular Name: 6-[[(4S)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxo-cyclohexen-1-yl]amino]hexanoic 6-[[(4S)-2-butanoyl-4-methoxycar…

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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 8.3 -103.92 0 7 -2 119 379.453 10 ↓
Hi High (pH 8-9.5) 3.30 8.21 -79.66 0 7 0 119 379.453 11 ↓

Parameters Provided:

ring.id = 40411
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 = 40411 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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