UCSF
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Analogs

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Popular Name: 2-[[4-(5-tert-butyl-2-methyl-pyrazole-3-carbonyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]p 2-[[4-(5-tert-butyl-2-methyl-pyr…

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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) 3.17 9.96 -20.81 0 8 0 81 482.556 7 ↓
Mid Mid (pH 6-8) 3.17 12.3 -72.21 1 8 1 82 483.564 7 ↓

Analogs

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Popular Name: 2-[[4-(5-tert-butyl-2-methyl-pyrazole-3-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]p 2-[[4-(5-tert-butyl-2-methyl-pyr…

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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) 3.64 10.43 -17.63 0 8 0 81 499.011 7 ↓
Mid Mid (pH 6-8) 3.64 12.77 -67.3 1 8 1 82 500.019 7 ↓

Analogs

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Popular Name: 2-[[4-(2-tert-butyl-5-methyl-pyrazole-3-carbonyl)piperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)m 2-[[4-(2-tert-butyl-5-methyl-pyr…

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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) 2.90 10.92 -20.38 0 8 0 81 510.66 8 ↓
Mid Mid (pH 6-8) 2.90 13.25 -71.12 1 8 1 82 511.668 8 ↓

Analogs

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Popular Name: 2-[[4-(2-tert-butyl-5-methyl-pyrazole-3-carbonyl)piperazin-1-yl]methyl]-5-[(4-tert-butylphenyl)metho 2-[[4-(2-tert-butyl-5-methyl-pyr…

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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) 4.18 12.21 -18.84 0 8 0 81 520.674 8 ↓
Mid Mid (pH 6-8) 4.18 14.54 -68.8 1 8 1 82 521.682 8 ↓

Parameters Provided:

ring.id = 96554
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 = 96554 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=96554&filter.purchasability=annotated

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