UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9926940
9926940
9926941
9926941
9926942
9926942
9926943
9926943

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Popular Name: dimethyl dimethyl

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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) 3.83 6.47 -19.95 3 11 0 143 474.514 8 ↓

Analogs

9926940
9926940
9926941
9926941
9926942
9926942
9926943
9926943

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Popular Name: dimethyl dimethyl

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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) 3.83 6.72 -21.84 3 11 0 143 474.514 8 ↓

Analogs

9926940
9926940
9926941
9926941
9926942
9926942
9926943
9926943

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Popular Name: dimethyl dimethyl

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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) 3.83 6.71 -22.62 3 11 0 143 474.514 8 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 3.83 6.42 -23.58 3 11 0 143 474.514 8 ↓

Analogs

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Popular Name: 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-nitrophenyl)acetamide 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6…

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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) 2.65 5.09 -40.68 4 8 1 121 333.368 4 ↓
Mid Mid (pH 6-8) 2.65 4.05 -10.05 3 8 0 116 332.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-nitrophenyl)acetamide 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6…

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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) 2.65 4.84 -43.74 4 8 1 121 333.368 4 ↓
Mid Mid (pH 6-8) 2.65 3.65 -12.4 3 8 0 116 332.36 4 ↓

Analogs

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Popular Name: 2-[(2R,4aR,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro- 2-[(2R,4aR,8aS)-1-(2-methylpropa…

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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) 4.48 7.13 -15.64 2 6 0 79 405.926 4 ↓

Analogs

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Popular Name: 2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro- 2-[(2R,4aS,8aS)-1-(2-methylpropa…

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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) 4.48 7.13 -13.17 2 6 0 79 405.926 4 ↓

Analogs

14607366
14607366
14607367
14607367

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Popular Name: 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methyl-5-nitro-phenyl)ace 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6…

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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) 3.07 5.65 -44.26 4 8 1 121 347.395 4 ↓
Hi High (pH 8-9.5) 3.07 4.62 -13.86 3 8 0 116 346.387 4 ↓

Analogs

14607366
14607366
14607367
14607367

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methyl-5-nitro-phenyl)ace 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6…

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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) 3.07 5.33 -49.69 4 8 1 121 347.395 4 ↓
Hi High (pH 8-9.5) 3.07 4.22 -17.21 3 8 0 116 346.387 4 ↓

Analogs

3656449
3656449
4362049
4362049
4362052
4362052
4362054
4362054
13769280
13769280

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Popular Name: BRD-A77198955-001-01-0 BRD-A77198955-001-01-0

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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) 3.17 -3.84 -39.37 4 6 1 84 332.424 5 ↓

Parameters Provided:

ring.id = 112410
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 = 112410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=112410&filter.purchasability=annotated

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