UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 3.28 -0.56 -13.31 1 6 0 75 376.457 6 ↓

Analogs

4964877
4964877

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-2-oxoethyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 3.75 7.71 -11.43 1 6 0 75 392.912 6 ↓

Analogs

4889861
4889861
4964881
4964881
4965170
4965170

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 3.57 8.33 -13.73 1 6 0 75 372.494 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[(4-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-2-oxoethyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 3.80 -1.45 -12.74 1 6 0 75 392.912 6 ↓

Analogs

4889861
4889861
4964881
4964881
4965170
4965170

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(phenylmethyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 3.12 -1.16 -13.65 1 6 0 75 358.467 6 ↓

Analogs

4964896
4964896
4964898
4964898
1378437
1378437

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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 -1.28 -14.49 1 7 0 84 388.493 7 ↓

Analogs

4964896
4964896
1378450
1378450

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 3.13 -0.41 -14.11 1 7 0 84 388.493 7 ↓

Parameters Provided:

ring.id = 225132
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 = 225132 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225132&filter.purchasability=annotated

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