UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-benzyl-N-[[4-(dimethylaminomethyl)phenyl]methyl]thiazole-4-carboxamide 2-benzyl-N-[[4-(dimethylaminomet…

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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) 3.20 9.93 -43.81 2 4 1 46 366.51 7 ↓

Analogs

25867592
25867592
25867597
25867597

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Popular Name: N,2-bis(4-methoxybenzyl)-1,3-thiazole-4-carboxamide N,2-bis(4-methoxybenzyl)-1,3-thi…

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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) 3.51 6.63 -12.08 1 5 0 60 368.458 7 ↓

Analogs

6409317
6409317

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Popular Name: N,2-bis(4-chlorobenzyl)-1,3-thiazole-4-carboxamide N,2-bis(4-chlorobenzyl)-1,3-thia…

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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) 4.75 -2.07 -8.58 1 3 0 41 377.296 5 ↓

Analogs

25867592
25867592
25867597
25867597

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Popular Name: 2-(4-chlorobenzyl)-N-(4-methoxybenzyl)-1,3-thiazole-4-carboxamide 2-(4-chlorobenzyl)-N-(4-methoxyb…

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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) 4.13 7.85 -10.83 1 4 0 51 372.877 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorobenzyl)-N-(2-methoxybenzyl)-1,3-thiazole-4-carboxamide 2-(4-chlorobenzyl)-N-(2-methoxyb…

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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) 4.08 7.89 -11.89 1 4 0 51 372.877 6 ↓

Analogs

6415540
6415540
6646238
6646238
25867592
25867592
25867597
25867597

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxybenzyl)-2-(4-methoxybenzyl)-1,3-thiazole-4-carboxamide N-(2-methoxybenzyl)-2-(4-methoxy…

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Activity (Go SEA)

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 6.67 -13.1 1 5 0 60 368.458 7 ↓

Parameters Provided:

ring.id = 18982
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 = 18982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18982&filter.purchasability=annotated

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