UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-1-ethyl-5-[[5-methyl-2-(trifluoromethyl)-3-furyl]methylamino]-4,5,6,7-tetrahydroindazole-3-carb (5R)-1-ethyl-5-[[5-methyl-2-(tri…

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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) 2.70 8.02 -69.52 1 6 -1 83 370.351 6 ↓

Analogs

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Popular Name: (5S)-1-ethyl-5-[[5-methyl-2-(trifluoromethyl)-3-furyl]methylamino]-4,5,6,7-tetrahydroindazole-3-carb (5S)-1-ethyl-5-[[5-methyl-2-(tri…

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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) 2.70 8 -59.85 1 6 -1 83 370.351 6 ↓

Analogs

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Popular Name: (5R)-5-(3-furylmethylamino)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic (5R)-5-(3-furylmethylamino)-1-pr…

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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) 1.85 6.44 -63.47 1 6 -1 83 302.354 6 ↓
Mid Mid (pH 6-8) 1.85 7.62 -75.07 2 6 0 88 303.362 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(3-furylmethylamino)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic (5S)-5-(3-furylmethylamino)-1-pr…

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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) 1.85 6.42 -61.84 1 6 -1 83 302.354 6 ↓
Mid Mid (pH 6-8) 1.85 7.59 -76.81 2 6 0 88 303.362 6 ↓

Analogs

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Popular Name: (5R)-1-allyl-5-(3-furylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic (5R)-1-allyl-5-(3-furylmethylami…

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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) 1.62 6.23 -64.45 1 6 -1 83 300.338 6 ↓
Lo Low (pH 4.5-6) 1.62 7.42 -76.03 2 6 0 88 301.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-allyl-5-(3-furylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic (5S)-1-allyl-5-(3-furylmethylami…

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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) 1.62 6.22 -62.76 1 6 -1 83 300.338 6 ↓
Lo Low (pH 4.5-6) 1.62 7.39 -77.54 2 6 0 88 301.346 6 ↓

Parameters Provided:

ring.id = 521533
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 = 521533 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521533&filter.purchasability=annotated

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