UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34976116
34976116

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Popular Name: 5-(4-tert-butylcyclohexyl)-2,4-dimethyl-pyrazol-3-amine 5-(4-tert-butylcyclohexyl)-2,4-d…

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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) 3.60 7.62 -25.32 3 3 1 45 250.41 2 ↓
Hi High (pH 8-9.5) 3.60 7.48 -6.2 2 3 0 44 249.402 2 ↓

Analogs

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Popular Name: 5-(4-tert-butylcyclohexyl)-2-methyl-pyrazol-3-amine 5-(4-tert-butylcyclohexyl)-2-met…

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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) 3.22 6.93 -26.2 3 3 1 45 236.383 2 ↓
Mid Mid (pH 6-8) 3.22 6.8 -6.12 2 3 0 44 235.375 2 ↓

Analogs

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Popular Name: 2-[5-amino-3-(4-tert-butylcyclohexyl)pyrazol-1-yl]ethanol 2-[5-amino-3-(4-tert-butylcycloh…

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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) 2.59 4.42 -27.17 4 4 1 65 266.409 4 ↓
Mid Mid (pH 6-8) 2.59 4.32 -6.38 3 4 0 64 265.401 4 ↓

Analogs

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Popular Name: 5-(4-tert-butylcyclohexyl)-4-ethyl-2-methyl-pyrazol-3-amine 5-(4-tert-butylcyclohexyl)-4-eth…

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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) 4.06 8.37 -25.41 3 3 1 45 264.437 3 ↓
Hi High (pH 8-9.5) 4.06 8.24 -5.88 2 3 0 44 263.429 3 ↓

Analogs

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Popular Name: 5-cyclohexyl-N-methyl-1H-pyrazol-3-amine 5-cyclohexyl-N-methyl-1H-pyrazol…

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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) 2.43 4.61 -4.95 2 3 0 41 179.267 2 ↓
Mid Mid (pH 6-8) 2.43 4.52 -5.21 2 3 0 41 179.267 2 ↓
Lo Low (pH 4.5-6) 2.43 4.76 -25.73 3 3 1 42 180.275 2 ↓

Analogs

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Popular Name: 3-cyclohexyl-1-isopentyl-pyrazole-4-carbaldehyde 3-cyclohexyl-1-isopentyl-pyrazol…

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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) 3.89 8.69 -6.89 0 3 0 35 248.37 5 ↓

Parameters Provided:

ring.id = 136476
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 = 136476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=136476&filter.purchasability=annotated

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