UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-methyl-(1-methylpyrazol-4-yl)BLAH [1-ethyl-5-(trifluoromethyl)pyra…

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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) 2.05 5.61 -17.35 1 11 0 117 470.419 4 ↓

Analogs

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Popular Name: [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-methyl-(1-methylpyrazol-4-yl)BLAH [1-ethyl-5-(trifluoromethyl)pyra…

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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) 2.05 5.56 -17.56 1 11 0 117 470.419 4 ↓

Analogs

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Popular Name: [4-(difluoromethoxy)-3-methoxy-phenyl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-(difluoromethoxy)-3-methoxy-p…

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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) 2.42 5.77 -20.22 1 11 0 117 480.435 5 ↓

Analogs

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Popular Name: [4-(difluoromethoxy)-3-methoxy-phenyl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-(difluoromethoxy)-3-methoxy-p…

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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) 2.42 5.84 -20.35 1 11 0 117 480.435 5 ↓

Analogs

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Popular Name: (3,4-diethoxyphenyl)methyl-methyl-(1-methylpyrazol-4-yl)BLAH (3,4-diethoxyphenyl)methyl-methy…

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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) 2.56 7.96 -22.08 1 11 0 117 486.536 7 ↓

Analogs

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Popular Name: (3,4-diethoxyphenyl)methyl-methyl-(1-methylpyrazol-4-yl)BLAH (3,4-diethoxyphenyl)methyl-methy…

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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) 2.56 7.91 -21.52 1 11 0 117 486.536 7 ↓

Analogs

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Popular Name: [4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-chloro-2-methyl-5-(trifluorom…

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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) 2.28 5.58 -16.21 1 11 0 117 490.837 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-chloro-2-methyl-5-(trifluorom…

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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) 2.28 5.64 -16.42 1 11 0 117 490.837 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-chloro-1-methyl-5-(trifluorom…

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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) 2.28 5.22 -18.01 1 11 0 117 490.837 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-chloro-1-methyl-5-(trifluorom…

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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) 2.28 5.28 -18.23 1 11 0 117 490.837 3 ↓

Analogs

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Popular Name: [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-[(3,5-dimethylpyrazol-1-yl)me…

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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 9.05 -21.55 1 11 0 117 492.547 4 ↓

Analogs

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Popular Name: [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-methyl-(1-methylpyrazol-4-yl)BLAH [4-[(3,5-dimethylpyrazol-1-yl)me…

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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 9 -21.72 1 11 0 117 492.547 4 ↓

Analogs

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Popular Name: (4S,7R)-2-amino-4,7-diphenyl-4,6,7,8-tetrahydrochromen-5-one (4S,7R)-2-amino-4,7-diphenyl-4,6…

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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) 4.57 8.13 -7.18 1 3 0 50 317.388 2 ↓

Analogs

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Popular Name: (4S,7S)-2-amino-4,7-diphenyl-4,6,7,8-tetrahydrochromen-5-one (4S,7S)-2-amino-4,7-diphenyl-4,6…

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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) 4.57 8.14 -8.04 1 3 0 50 317.388 2 ↓

Analogs

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Popular Name: (4R,7R)-2-amino-4,7-diphenyl-4,6,7,8-tetrahydrochromen-5-one (4R,7R)-2-amino-4,7-diphenyl-4,6…

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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) 4.57 8.13 -7.23 1 3 0 50 317.388 2 ↓

Analogs

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Popular Name: (4R,7S)-2-amino-4,7-diphenyl-4,6,7,8-tetrahydrochromen-5-one (4R,7S)-2-amino-4,7-diphenyl-4,6…

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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) 4.57 8.13 -7.95 1 3 0 50 317.388 2 ↓

Analogs

32200331
32200331
32200335
32200335
32200340
32200340

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Popular Name: (4aR,5S)-7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-4a,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitril (4aR,5S)-7-amino-5-(3,4-dimethox…

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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) 0.37 -2.8 -17.4 3 9 0 136 342.311 3 ↓

Analogs

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Popular Name: (3aR,4S)-6-amino-4-[3-[[(3R)-3,5-dimethyl-4-nitro-1,3-dihydropyrazol-2-yl]methyl]-4-methoxy-phenyl]- (3aR,4S)-6-amino-4-[3-[[(3R)-3,5…

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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 5.56 -17.96 3 11 0 154 499.531 6 ↓

Parameters Provided:

ring.id = 111222
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 = 111222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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