UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15083521
15083521
15083523
15083523
2442215
2442215
2442217
2442217

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Popular Name: N-(2,4-dimethylphenyl)-methyl-BLAHcarboxamide N-(2,4-dimethylphenyl)-methyl-BL…

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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) 4.40 -0.4 -12.35 1 6 0 72 391.5 2 ↓

Analogs

15083521
15083521
15083523
15083523
2442215
2442215
2442217
2442217

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-methyl-BLAHcarboxamide N-(2,4-dimethylphenyl)-methyl-BL…

Find On: PubMed — Wikipedia — Google

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) 4.40 -0.4 -12.34 1 6 0 72 391.5 2 ↓

Analogs

27738834
27738834
2238120
2238120
2436809
2436809
2202809
2202809

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)BLAHcarboxamide N-(2,4-dimethylphenyl)BLAHcarbox…

Find On: PubMed — Wikipedia — Google

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) 3.93 -0.76 -12.76 1 6 0 72 377.473 2 ↓

Analogs

15083521
15083521
15083523
15083523
2442217
2442217
2442215
2442215

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl-N-(2,4-dimethylphenyl)BLAHcarboxamide tert-butyl-N-(2,4-dimethylphenyl…

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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) 5.73 13.58 -12.04 1 6 0 72 433.581 3 ↓

Analogs

15083521
15083521
15083523
15083523
2442217
2442217
2442215
2442215

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl-N-(2,4-dimethylphenyl)BLAHcarboxamide tert-butyl-N-(2,4-dimethylphenyl…

Find On: PubMed — Wikipedia — Google

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) 5.73 13.57 -12.03 1 6 0 72 433.581 3 ↓

Parameters Provided:

ring.id = 240224
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 = 240224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=240224&filter.purchasability=annotated

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