UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(4-hydroxy-3-nitro-phenyl)-2,3,5,6,7,8-hexahydro-1H-benzothiopheno[2,3-d]pyrimidin-4-one (2R)-2-(4-hydroxy-3-nitro-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) 2.97 5.97 -22.08 3 7 0 107 345.38 2 ↓

Analogs

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Popular Name: (2S,7R)-7-tert-butyl-2-(4-hydroxy-3-nitro-phenyl)-2,3,5,6,7,8-hexahydro-1H-benzothiopheno[2,3-d]pyri (2S,7R)-7-tert-butyl-2-(4-hydrox…

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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) 4.78 8 -20.77 3 7 0 107 401.488 3 ↓

Analogs

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Popular Name: (2S,7S)-7-tert-butyl-2-(4-hydroxy-3-nitro-phenyl)-2,3,5,6,7,8-hexahydro-1H-benzothiopheno[2,3-d]pyri (2S,7S)-7-tert-butyl-2-(4-hydrox…

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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) 4.78 8.01 -20.7 3 7 0 107 401.488 3 ↓

Analogs

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Popular Name: (2R,7R)-7-tert-butyl-2-(4-hydroxy-3-nitro-phenyl)-2,3,5,6,7,8-hexahydro-1H-benzothiopheno[2,3-d]pyri (2R,7R)-7-tert-butyl-2-(4-hydrox…

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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) 4.78 8 -21.54 3 7 0 107 401.488 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,7S)-7-tert-butyl-2-(4-hydroxy-3-nitro-phenyl)-2,3,5,6,7,8-hexahydro-1H-benzothiopheno[2,3-d]pyri (2R,7S)-7-tert-butyl-2-(4-hydrox…

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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) 4.78 8 -21.53 3 7 0 107 401.488 3 ↓

Analogs

5198877
5198877
5198879
5198879
5198883
5198883
5274708
5274708
5274709
5274709

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Popular Name: p-tolyl-tert-butyl-BLAHone p-tolyl-tert-butyl-BLAHone

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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) 5.56 -1.48 -10.97 2 3 0 41 354.519 2 ↓

Analogs

5198879
5198879
5198883
5198883
5274708
5274708
5198873
5198873

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Popular Name: p-tolyl-tert-butyl-BLAHone p-tolyl-tert-butyl-BLAHone

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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) 5.56 -1.48 -10.97 2 3 0 41 354.519 2 ↓

Analogs

5198883
5198883
5274708
5274708
5198873
5198873

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl-tert-butyl-BLAHone p-tolyl-tert-butyl-BLAHone

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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) 5.56 -1.48 -10.92 2 3 0 41 354.519 2 ↓

Analogs

5274708
5274708
5198873
5198873

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl-tert-butyl-BLAHone p-tolyl-tert-butyl-BLAHone

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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) 5.56 -1.49 -10.94 2 3 0 41 354.519 2 ↓

Analogs

565711
565711

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Popular Name: (2-hydroxy-4-methyl-phenyl)BLAHone (2-hydroxy-4-methyl-phenyl)BLAHone

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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) 3.74 2.71 -7.03 3 4 0 65 314.41 1 ↓
Hi High (pH 8-9.5) 3.74 3.12 -43.63 2 4 -1 68 313.402 1 ↓
Lo Low (pH 4.5-6) 3.74 4.15 -31.22 4 4 1 66 315.418 1 ↓

Parameters Provided:

ring.id = 56952
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 = 56952 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=56952&filter.purchasability=annotated

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