UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5E)-2-amino-5-[(3,4-diethoxyphenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-5-[(3,4-diethoxyphe…

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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) 3.86 9.9 -15.88 2 6 0 105 386.455 5 ↓

Analogs

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Popular Name: (5E)-2-amino-5-[(5-chloro-2-ethoxy-phenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dicarbon (5E)-2-amino-5-[(5-chloro-2-etho…

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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) 4.50 9.64 -11.9 2 5 0 96 376.847 3 ↓

Analogs

19853790
19853790

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Popular Name: (5E)-2-amino-5-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dica (5E)-2-amino-5-[(3,5-dibromo-4-h…

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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) 4.71 7.31 -15.02 3 5 0 107 472.14 1 ↓
Mid Mid (pH 6-8) 4.71 8.08 -36.84 2 5 -1 110 471.132 1 ↓

Analogs

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-[[5-(p-tolylsulfanyl)-2-furyl]methylene]cyclopenta[b]pyridine-3,7-dicarb (5E)-2-amino-4,6-dimethyl-5-[[5-…

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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) 5.42 12.22 -15.1 2 5 0 100 410.502 3 ↓

Analogs

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-[(4-pyrrolidin-1-ylphenyl)methylene]cyclopenta[b]pyridine-3,7-dicarbonit (5E)-2-amino-4,6-dimethyl-5-[(4-…

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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) 3.96 10.55 -13.1 2 5 0 90 367.456 2 ↓

Analogs

39127242
39127242
39127410
39127410

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-[(5-phenyl-2-furyl)methylene]cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-4,6-dimethyl-5-[(5-…

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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) 4.63 11 -14.59 2 5 0 100 364.408 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.47 11.39 -19.11 2 7 0 122 479.334 6 ↓

Analogs

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Popular Name: (5E)-2-amino-5-[(3-bromophenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-5-[(3-bromophenyl)m…

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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 4200 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80015 Z80015 A2058 (Melanoma Cells) 4200 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) 4.24 9.42 -13.81 2 4 0 86 377.245 1 ↓

Analogs

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

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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) 2.29 7.71 -13.2 2 5 0 99 299.337 1 ↓

Parameters Provided:

ring.id = 62306
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 = 62306 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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