UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

81219
81219

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Popular Name: 5-[cyclopentyl(methyl)amino]-3-methyl-1-phenyl-pyrazole-4-carbaldehyde 5-[cyclopentyl(methyl)amino]-3-m…

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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) 3.23 10.15 -8.13 0 4 0 38 283.375 4 ↓

Analogs

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Popular Name: [5-[cyclopentyl(methyl)amino]-3-methyl-1-phenyl-pyrazol-4-yl]methanol [5-[cyclopentyl(methyl)amino]-3-…

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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) 2.77 7.82 -23.73 2 4 1 43 286.399 4 ↓
Mid Mid (pH 6-8) 2.77 7.67 -9.17 1 4 0 41 285.391 4 ↓

Analogs

81219
81219

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Popular Name: 4-(chloromethyl)-N-cyclopentyl-N,5-dimethyl-2-phenyl-pyrazol-3-amine 4-(chloromethyl)-N-cyclopentyl-N…

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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 11.63 -6.74 0 3 0 21 303.837 4 ↓
Mid Mid (pH 6-8) 4.01 11.74 -24.72 1 3 1 22 304.845 4 ↓

Analogs

11850758
11850758
24631108
24631108
3271778
3271778

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Popular Name: 4-(aminomethyl)-N-cyclopentyl-N,5-dimethyl-2-phenyl-pyrazol-3-amine 4-(aminomethyl)-N-cyclopentyl-N,…

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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) 2.62 8.4 -46.96 3 4 1 49 285.415 4 ↓
Hi High (pH 8-9.5) 2.62 7.98 -6.91 2 4 0 47 284.407 4 ↓
Lo Low (pH 4.5-6) 2.62 8.54 -101.3 4 4 2 50 286.423 4 ↓

Parameters Provided:

ring.id = 144740
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 = 144740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144740&filter.purchasability=annotated

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