UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1284111
1284111

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Popular Name: 4-(4-chloro-3-methyl-phenoxy)-N-(4-cyano-1-thioxo-5,6,7,8-tetrahydroisothiochromen-3-yl)butyramide 4-(4-chloro-3-methyl-phenoxy)-N-…

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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) 5.07 -0.74 -18.17 1 4 0 62 432.998 6 ↓

Analogs

1284111
1284111

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Popular Name: N-(4-cyano-1-thioxo-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(4-propylphenoxy)butyramide N-(4-cyano-1-thioxo-5,6,7,8-tetr…

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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) 5.32 -0.3 -17.69 1 4 0 62 426.607 8 ↓

Analogs

41017077
41017077
41017080
41017080

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Popular Name: (E)-N-(4-cyano-1-thioxo-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-isoamoxy-3-methoxy-phenyl)acryla (E)-N-(4-cyano-1-thioxo-5,6,7,8-…

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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) 5.44 0.47 -17.09 1 5 0 71 468.644 8 ↓

Analogs

1284111
1284111

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Popular Name: 4-(4-chloro-3-methyl-phenoxy)-N-(4-cyano-1-thioxo-6,7-dihydro-5H-cyclopenta[c]thiopyran-3-yl)butyram 4-(4-chloro-3-methyl-phenoxy)-N-…

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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) 4.30 -0.87 -17.94 1 4 0 62 418.971 6 ↓

Analogs

1284111
1284111

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyano-1-thioxo-6,7-dihydro-5H-cyclopenta[c]thiopyran-3-yl)-4-(4-propylphenoxy)butyramide N-(4-cyano-1-thioxo-6,7-dihydro-…

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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) 4.55 -0.44 -17.57 1 4 0 62 412.58 8 ↓

Analogs

41018483
41018483
41018486
41018486

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Popular Name: N-(4-cyano-1-thioxo-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-keto-6-methoxy-chromene-3-carboxamide N-(4-cyano-1-thioxo-5,6,7,8-tetr…

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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) 3.54 0.8 -22.5 1 6 0 92 424.503 3 ↓

Parameters Provided:

ring.id = 230320
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 = 230320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=230320&filter.purchasability=annotated

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