UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8615799
8615799

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Popular Name: C14904; alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile C14904; alpha-(p-Methoxyphenyl)-…

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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) 2.43 7.09 -9.08 0 3 0 46 236.274 3 ↓

Analogs

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Popular Name: 3-[(E)-2-nitro-2-phenyl-vinyl]pyridine 3-[(E)-2-nitro-2-phenyl-vinyl]py…

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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) 2.36 7.92 -7.48 0 4 0 59 226.235 3 ↓

Analogs

39367456
39367456
39367458
39367458
2156541
2156541
5162287
5162287

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Popular Name: DNC006342 DNC006342

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 288 0.65 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 735 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 288 0.65 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 735 0.61 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 288 0.65 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 735 0.61 Binding ≤ 10μM

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) 3.08 7.26 -4.25 0 1 0 13 181.238 2 ↓
Lo Low (pH 4.5-6) 3.08 7.55 -32.12 1 1 1 14 182.246 2 ↓

Analogs

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Popular Name: 5-[(E)-styryl]pyridine-3-carboxamide 5-[(E)-styryl]pyridine-3-carboxa…

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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) 1.88 4.33 -9.64 2 3 0 56 224.263 3 ↓

Parameters Provided:

ring.id = 40514
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 = 40514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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