UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22065576
22065576

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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) 4.01 10.19 -13.49 0 6 0 73 425.934 9 ↓

Analogs

22065576
22065576

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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) 4.01 10.31 -9.27 0 6 0 73 425.934 9 ↓

Analogs

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Popular Name: (2Z)-2-(1-benzyl-3-piperidylidene)ethanamine (2Z)-2-(1-benzyl-3-piperidyliden…

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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) 1.40 6.78 -97.92 4 2 2 32 218.344 3 ↓
Hi High (pH 8-9.5) 1.40 6.37 -34.87 3 2 1 30 217.336 3 ↓
Mid Mid (pH 6-8) 1.40 4.52 -41.81 3 2 1 31 217.336 3 ↓

Analogs

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Popular Name: (3Z)-3-(1-benzyl-3-piperidylidene)propan-1-amine (3Z)-3-(1-benzyl-3-piperidyliden…

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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) 1.68 7.55 -93.76 4 2 2 32 232.371 4 ↓
Hi High (pH 8-9.5) 1.68 5.27 -45.02 3 2 1 31 231.363 4 ↓

Analogs

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Popular Name: CLOPIDOGREL ACTIVE METABOLITE CLOPIDOGREL ACTIVE METABOLITE

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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) 2.56 8.53 -52.34 0 5 -1 70 354.835 5 ↓
Lo Low (pH 4.5-6) 2.56 10.31 -57.76 1 5 0 71 355.843 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CLOPIDOGREL ACTIVE METABOLITE CLOPIDOGREL ACTIVE METABOLITE

Find On: PubMed — Wikipedia — Google

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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) 2.56 8.55 -48.67 0 5 -1 70 354.835 5 ↓
Lo Low (pH 4.5-6) 2.56 10.35 -54.73 1 5 0 71 355.843 5 ↓

Parameters Provided:

ring.id = 14151
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 = 14151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14151&filter.purchasability=annotated

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