UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4214008
4214008

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Popular Name: TEI-3096 TEI-3096

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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) 2.00 -2.08 -12.63 0 4 0 49 294.763 2 ↓

Analogs

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Popular Name: (4aR,5R)-3-ethyl-8-nitro-1'-[3-(trifluoromethyl)phenyl]spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]q (4aR,5R)-3-ethyl-8-nitro-1'-[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) 3.23 6.02 -43.01 0 10 -1 125 516.456 4 ↓
Mid Mid (pH 6-8) 2.67 8.28 -56.27 1 10 0 126 517.464 4 ↓
Mid Mid (pH 6-8) 3.38 8.42 -13.36 1 10 0 119 517.464 4 ↓

Analogs

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Popular Name: (4aR,5R)-1'-(4-fluorophenyl)-3-methyl-8-nitro-spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline- (4aR,5R)-1'-(4-fluorophenyl)-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) 2.15 4.28 -40.7 0 10 -1 125 452.422 2 ↓
Mid Mid (pH 6-8) 1.59 6.71 -53.85 1 10 0 126 453.43 2 ↓
Mid Mid (pH 6-8) 2.15 6.69 -56.37 1 10 0 126 453.43 2 ↓

Analogs

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Popular Name: (5S)-2-mercapto-5-p-anisyl-1-phenyl-pyrimidine-4,6-quinone (5S)-2-mercapto-5-p-anisyl-1-phe…

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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) 3.01 -0.54 -10.81 0 5 0 58 340.404 4 ↓

Analogs

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Popular Name: (5R)-2-mercapto-5-p-anisyl-1-phenyl-pyrimidine-4,6-quinone (5R)-2-mercapto-5-p-anisyl-1-phe…

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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) 3.01 -0.52 -11.16 0 5 0 58 340.404 4 ↓

Analogs

4481362
4481362

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Popular Name: 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-acetamide 2-[(4,6-dioxo-5-phenyl-1H-pyrimi…

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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) 0.34 -3.91 -21.1 2 8 0 113 375.435 5 ↓

Analogs

4481362
4481362

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Popular Name: 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-acetamide 2-[(4,6-dioxo-5-phenyl-1H-pyrimi…

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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) 0.34 -3.91 -21.08 2 8 0 113 375.435 5 ↓

Analogs

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Popular Name: 5,5-diethyl-6-hydroxy-2-phenyl-pyrimidin-4-one 5,5-diethyl-6-hydroxy-2-phenyl-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) 1.60 4.59 -9.37 1 4 0 59 244.294 3 ↓
Mid Mid (pH 6-8) 1.46 3.69 -37.79 0 4 -1 65 243.286 3 ↓

Analogs

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Popular Name: 6-hydroxy-2-phenyl-5,5-dipropyl-pyrimidin-4-one 6-hydroxy-2-phenyl-5,5-dipropyl-…

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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) 2.72 6.14 -9.23 1 4 0 59 272.348 5 ↓
Mid Mid (pH 6-8) 2.58 5.24 -39.11 0 4 -1 65 271.34 5 ↓

Analogs

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Popular Name: 5,5-dibutyl-6-hydroxy-2-phenyl-pyrimidin-4-one 5,5-dibutyl-6-hydroxy-2-phenyl-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) 3.73 7.7 -9.18 1 4 0 59 300.402 7 ↓
Mid Mid (pH 6-8) 3.59 6.8 -39.65 0 4 -1 65 299.394 7 ↓

Analogs

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Popular Name: 6-hydroxy-5,5-dimethyl-2-phenyl-pyrimidin-4-one 6-hydroxy-5,5-dimethyl-2-phenyl-…

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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) 0.94 3.6 -9.46 1 4 0 59 216.24 1 ↓
Mid Mid (pH 6-8) 0.79 2.73 -37.26 0 4 -1 65 215.232 1 ↓

Analogs

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Popular Name: 5,5-dibenzyl-6-hydroxy-2-phenyl-pyrimidin-4-one 5,5-dibenzyl-6-hydroxy-2-phenyl-…

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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) 3.46 10.34 -10.47 1 4 0 59 368.436 5 ↓
Mid Mid (pH 6-8) 3.31 9.47 -41.11 0 4 -1 65 367.428 5 ↓

Analogs

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Popular Name: 5-hydroxy-5-[4-(5-methyl-2-phenyl-pyrazol-3-yl)iminotetrazolo[1,5-a]quinoxalin-5-yl]hexahydropyrimid 5-hydroxy-5-[4-(5-methyl-2-pheny…

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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) -3.28 1.93 -25.19 3 14 0 179 484.436 4 ↓
Ref Reference (pH 7) -2.72 1.55 -25.26 3 14 0 179 484.436 4 ↓
Hi High (pH 8-9.5) 0.20 0.99 -42.17 2 14 -1 180 483.428 3 ↓

Parameters Provided:

ring.id = 368
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 = 368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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