UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 2.25 8.29 -9.75 1 7 0 79 339.436 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.25 8.21 -9.59 1 7 0 79 339.436 7 ↓

Analogs

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Popular Name: 2-[(3R)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide 2-[(3R)-4-(cyclopropylmethyl)-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) 0.54 4.22 -45.96 3 5 1 68 268.381 5 ↓
Mid Mid (pH 6-8) 0.54 2.19 -13.17 2 5 0 67 267.373 5 ↓

Analogs

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Popular Name: 2-[(3S)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide 2-[(3S)-4-(cyclopropylmethyl)-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) 0.54 4.98 -48.47 3 5 1 68 268.381 5 ↓
Mid Mid (pH 6-8) 0.54 3.85 -13.32 2 5 0 67 267.373 5 ↓

Analogs

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Popular Name: (3R)-4-(cyclopropylmethyl)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-isopropyl-1,4-diazepan-5-one (3R)-4-(cyclopropylmethyl)-1-[2-…

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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) 0.53 3.59 -39.67 3 5 1 65 285.408 6 ↓
Mid Mid (pH 6-8) 0.53 1.54 -9.78 2 5 0 64 284.4 6 ↓

Analogs

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Popular Name: (3S)-4-(cyclopropylmethyl)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-isopropyl-1,4-diazepan-5-one (3S)-4-(cyclopropylmethyl)-1-[2-…

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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) 0.53 3.34 -39.95 3 5 1 65 285.408 6 ↓
Mid Mid (pH 6-8) 0.53 1.6 -9.27 2 5 0 64 284.4 6 ↓

Analogs

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Popular Name: 4-(Cyclopropylmethyl)-1,4-diazepan-5-one 4-(Cyclopropylmethyl)-1,4-diazep…

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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) 0.10 3.94 -51.72 2 3 1 37 169.248 2 ↓

Parameters Provided:

ring.id = 29319
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 = 29319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=29319&filter.purchasability=annotated

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