UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 2.46 9.25 -41.38 2 6 1 81 346.403 6 ↓
Hi High (pH 8-9.5) 2.46 10.02 -24.09 1 6 0 84 345.395 6 ↓

Analogs

41513507
41513507
41584101
41584101

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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) 2.84 10.17 -41.09 2 6 1 81 360.43 7 ↓
Hi High (pH 8-9.5) 2.84 10.94 -24.03 1 6 0 84 359.422 7 ↓

Analogs

41584102
41584102

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Popular Name: isopropyl isopropyl

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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) 3.20 10.87 -40.87 2 6 1 81 374.457 7 ↓
Hi High (pH 8-9.5) 3.20 11.65 -24.06 1 6 0 84 373.449 7 ↓

Analogs

41584103
41584103
41513501
41513501

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Popular Name: propyl propyl

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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) 3.34 10.97 -41.03 2 6 1 81 374.457 8 ↓
Hi High (pH 8-9.5) 3.34 11.74 -23.81 1 6 0 84 373.449 8 ↓

Analogs

41584104
41584104

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 2.26 9.4 -42.39 2 7 1 90 390.456 9 ↓
Hi High (pH 8-9.5) 2.26 10.17 -25.11 1 7 0 93 389.448 9 ↓

Analogs

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Popular Name: 3-acetyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one 3-acetyl-7-hydroxy-8-(pyrrolidin…

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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) 1.94 6.46 -40.18 2 5 1 72 288.323 3 ↓
Mid Mid (pH 6-8) 1.94 7.28 -21.39 1 5 0 75 287.315 3 ↓

Parameters Provided:

ring.id = 538077
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 = 538077 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538077&filter.purchasability=annotated

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