UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]methanone (4-chlorophenyl)-[4-(2-cycloprop…

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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) 3.71 12.69 -10.57 0 5 0 49 426.973 3 ↓

Analogs

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Popular Name: (2-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]methanone (2-chlorophenyl)-[4-(2-cycloprop…

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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) 3.66 12.22 -15.21 0 5 0 49 426.973 3 ↓

Analogs

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Popular Name: [4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]-(o-tolyl)methanone [4-(2-cyclopropyl-5,6-dimethyl-t…

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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) 3.43 -1.21 -12.49 0 5 0 49 406.555 3 ↓

Analogs

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Popular Name: (4-bromophenyl)-[4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]methanone (4-bromophenyl)-[4-(2-cyclopropy…

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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) 3.84 12.48 -12.38 0 5 0 49 471.424 3 ↓

Analogs

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Popular Name: [4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]-(4-methoxyphenyl)methanone [4-(2-cyclopropyl-5,6-dimethyl-t…

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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) 3.09 11.49 -11.83 0 6 0 59 422.554 4 ↓

Analogs

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Popular Name: [4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]-(4-fluorophenyl)methanone [4-(2-cyclopropyl-5,6-dimethyl-t…

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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) 3.19 12.24 -10.91 0 5 0 49 410.518 3 ↓

Analogs

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Popular Name: [4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]-(m-tolyl)methanone [4-(2-cyclopropyl-5,6-dimethyl-t…

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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) 3.45 -1.11 -13.83 0 5 0 49 406.555 3 ↓

Analogs

25458926
25458926

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(2-cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-yl)piperazino]-(2-fluorophenyl)methanone [4-(2-cyclopropyl-5,6-dimethyl-t…

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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) 3.14 12.3 -14.48 0 5 0 49 410.518 3 ↓

Parameters Provided:

ring.id = 224771
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 = 224771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224771&filter.purchasability=annotated

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