UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1040001
1040001
170720
170720

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Popular Name: 2-tert-butyl-7-[4-(m-tolylmethyl)piperazin-1-yl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 2-tert-butyl-7-[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) 5.81 14.68 -48.06 1 5 1 38 432.514 5 ↓
Mid Mid (pH 6-8) 5.81 12.47 -7.68 0 5 0 37 431.506 5 ↓

Analogs

1040001
1040001
1040002
1040002

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Popular Name: 2-tert-butyl-7-[4-[(4-isopropylphenyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrim 2-tert-butyl-7-[4-[(4-isopropylp…

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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) 6.90 15.95 -48.09 1 5 1 38 460.568 6 ↓
Mid Mid (pH 6-8) 6.90 13.73 -7.34 0 5 0 37 459.56 6 ↓

Analogs

1040001
1040001
1040002
1040002

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Popular Name: 4-[[4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methyl]benzonitr 4-[[4-[2-tert-butyl-5-(trifluoro…

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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) 5.14 12.18 -10.99 0 6 0 60 442.489 5 ↓
Mid Mid (pH 6-8) 5.14 14.39 -61.54 1 6 1 62 443.497 5 ↓

Analogs

1040001
1040001
1040002
1040002

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Popular Name: 2-tert-butyl-7-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin 2-tert-butyl-7-[4-[(4-ethylpheny…

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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) 6.30 15.46 -48.06 1 5 1 38 446.541 6 ↓
Mid Mid (pH 6-8) 6.30 13.24 -7.52 0 5 0 37 445.533 6 ↓

Parameters Provided:

ring.id = 603370
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 = 603370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603370&filter.purchasability=annotated

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