UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4167558
4167558

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Popular Name: 5-cyano-6-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-2-methyl-N-phenyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide 5-cyano-6-{[2-(cyclopropylamino)…

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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) 3.15 9.5 -22.18 3 6 0 94 450.589 7 ↓
Mid Mid (pH 6-8) 3.67 -4.49 -15.6 2 6 0 94 450.589 7 ↓
Mid Mid (pH 6-8) 3.67 -2.62 -24.23 2 6 0 94 450.589 7 ↓

Analogs

4167551
4167551

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Popular Name: 5-cyano-6-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-2-methyl-N-phenyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide 5-cyano-6-{[2-(cyclopropylamino)…

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) 3.15 9.51 -21.98 3 6 0 94 450.589 7 ↓
Mid Mid (pH 6-8) 3.67 -4.47 -15.62 2 6 0 94 450.589 7 ↓
Mid Mid (pH 6-8) 3.67 -2.69 -18.32 2 6 0 94 450.589 7 ↓

Parameters Provided:

ring.id = 246277
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 = 246277 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246277&filter.purchasability=annotated

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