UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40379281
40379281

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Popular Name: N-(m-tolyl)-6-[4-(m-tolylmethyl)piperazin-1-yl]pyrimidin-4-amine N-(m-tolyl)-6-[4-(m-tolylmethyl)…

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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) 4.71 15.26 -102.61 3 5 2 47 375.52 5 ↓
Mid Mid (pH 6-8) 4.71 14.93 -43.83 2 5 1 45 374.512 5 ↓
Mid Mid (pH 6-8) 4.71 12.35 -30.72 2 5 1 46 374.512 5 ↓

Analogs

40379281
40379281

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Popular Name: 6-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-N-(m-tolyl)pyrimidin-4-amine 6-[4-[(4-ethylphenyl)methyl]pipe…

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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) 5.20 16.03 -102.57 3 5 2 47 389.547 6 ↓
Mid Mid (pH 6-8) 5.20 15.7 -43.85 2 5 1 45 388.539 6 ↓
Mid Mid (pH 6-8) 5.20 13.13 -30.54 2 5 1 46 388.539 6 ↓

Analogs

40379281
40379281

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Popular Name: 4-[[4-[6-(3-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methyl]benzonitrile 4-[[4-[6-(3-methylanilino)pyrimi…

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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) 4.04 12.02 -35.86 2 6 1 69 385.495 5 ↓
Mid Mid (pH 6-8) 4.04 12.79 -38.28 2 6 1 69 385.495 5 ↓
Mid Mid (pH 6-8) 4.04 12.4 -10.6 1 6 0 68 384.487 5 ↓

Analogs

40379281
40379281

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Popular Name: 6-[4-[(4-isopropylphenyl)methyl]piperazin-1-yl]-N-(m-tolyl)pyrimidin-4-amine 6-[4-[(4-isopropylphenyl)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) 5.80 16.54 -102.49 3 5 2 47 403.574 6 ↓
Mid Mid (pH 6-8) 5.80 16.18 -44.14 2 5 1 45 402.566 6 ↓
Mid Mid (pH 6-8) 5.80 13.56 -30.41 2 5 1 46 402.566 6 ↓

Parameters Provided:

ring.id = 515756
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 = 515756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=515756&filter.purchasability=annotated

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