UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (4R)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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) 1.32 7.58 -40 2 4 1 48 274.388 3 ↓
Lo Low (pH 4.5-6) 1.32 7.74 -100.77 3 4 2 49 275.396 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (4R)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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) 1.32 6.8 -40.51 2 4 1 48 274.388 3 ↓
Lo Low (pH 4.5-6) 1.32 6.96 -101.67 3 4 2 49 275.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (4S)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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) 1.32 6.78 -40.19 2 4 1 48 274.388 3 ↓
Lo Low (pH 4.5-6) 1.32 6.95 -101.59 3 4 2 49 275.396 3 ↓

Analogs

47490492
47490492
47490493
47490493
48462021
48462021
48462022
48462022
30908731
30908731

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Popular Name: (4S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (4S)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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) 1.32 7.59 -40.11 2 4 1 48 274.388 3 ↓
Lo Low (pH 4.5-6) 1.32 7.76 -101.05 3 4 2 49 275.396 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.39 6.12 -39.09 2 6 1 74 290.343 5 ↓
Hi High (pH 8-9.5) 0.39 4.47 -13.04 1 6 0 69 289.335 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.39 6.18 -39.29 2 6 1 74 290.343 5 ↓
Hi High (pH 8-9.5) 0.39 4.73 -10.86 1 6 0 69 289.335 5 ↓

Parameters Provided:

ring.id = 141886
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 = 141886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141886&filter.purchasability=annotated

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