UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-amine N-(4-methoxyphenyl)-2-methylsulf…

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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) 6.12 10.53 -10.12 1 4 0 47 357.504 4 ↓

Analogs

12223341
12223341

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Popular Name: 2-methylsulfanyl-N-(p-tolyl)-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-amine 2-methylsulfanyl-N-(p-tolyl)-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) 6.51 11.91 -8.91 1 3 0 38 341.505 3 ↓

Analogs

12211749
12211749

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Popular Name: 2-methylsulfanyl-N-phenyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-amine 2-methylsulfanyl-N-phenyl-5,6,7,…

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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) 6.06 11.09 -9.04 1 3 0 38 327.478 3 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-amine N-(4-chlorophenyl)-2-methylsulfa…

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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) 6.74 11.61 -8.31 1 3 0 38 361.923 3 ↓

Analogs

1291023
1291023
1291027
1291027
1291028
1291028
1291029
1291029
1291030
1291030

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Popular Name: 4-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]amino]benzoic-acid-ethyl-est 4-[[(7S)-7-methyl-5,6,7,8-tetrah…

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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) 5.61 0.89 -10.51 1 5 0 64 367.474 5 ↓

Analogs

1291023
1291023
1291027
1291027
1291028
1291028
1291029
1291029
1291030
1291030

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Popular Name: 4-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]amino]benzoic-acid-ethyl-est 4-[[(7R)-7-methyl-5,6,7,8-tetrah…

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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) 5.61 0.92 -9.67 1 5 0 64 367.474 5 ↓

Parameters Provided:

ring.id = 19757
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 = 19757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=19757&filter.purchasability=annotated

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