UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylene)-4,6-dimethyl-cyclopenta[e]pyridine-3,7-dicarbonitrile (5E)-2-amino-5-(1,3-benzodioxol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80015-1-O A2058 (Melanoma Cells) (cluster #1 Of 2), Other Other 10000 0.27 Functional ≤ 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) 3.35 7.52 -16.44 2 6 0 105 342.358 1 ↓

Analogs

19893230
19893230

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-(p-tolylmethylene)cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-4,6-dimethyl-5-(p-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80015-1-O A2058 (Melanoma Cells) (cluster #1 Of 2), Other Other 7900 0.30 Functional ≤ 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) 3.91 9.42 -13.04 2 4 0 86 312.376 1 ↓

Analogs

19893230
19893230

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Popular Name: (5E)-2-amino-5-benzylidene-4,6-dimethyl-cyclopenta[e]pyridine-3,7-dicarbonitrile (5E)-2-amino-5-benzylidene-4,6-d…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80015-1-O A2058 (Melanoma Cells) (cluster #1 Of 2), Other Other 8500 0.31 Functional ≤ 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) 3.46 8.83 -12.2 2 4 0 86 298.349 1 ↓

Analogs

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Popular Name: 2-Amino-4-(4-chloro-2-(2-(4-fluoro-1H-pyrazol-1-yl)ethoxy)-6-methylphenyl)-N-(2,2-difluoropropyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxamide 2-Amino-4-(4-chloro-2-(2-(4-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4700 0.21 ADME/T ≤ 10μM
Z100742-1-O MeWo (Melanoma Cells) (cluster #1 Of 1), Other Other 206 0.27 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 40 0.30 Functional ≤ 10μM
Z80015-1-O A2058 (Melanoma Cells) (cluster #1 Of 2), Other Other 20 0.31 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3 0.34 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 5 0.33 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 30 0.30 Functional ≤ 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) 3.74 9.18 -13.62 3 9 0 111 509.92 7 ↓

Parameters Provided:

annotation.name = Z80015
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80015' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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