UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 326 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 326 0.38 Binding ≤ 1μM
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 326 0.38 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) 3.04 7.42 -10.62 0 7 0 79 328.372 6 ↓

Analogs

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Popular Name: N-(2-chloro-6-methyl-phenyl)-(4-methyl-1,4-diazepan-1-yl)BLAHamine N-(2-chloro-6-methyl-phenyl)-(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) 4.56 15.12 -47.56 2 7 1 63 422.944 3 ↓
Mid Mid (pH 6-8) 4.56 13.13 -10.58 1 7 0 62 421.936 3 ↓

Analogs

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Popular Name: N-(2-chloro-6-methyl-phenyl)-phenyl-BLAHamine N-(2-chloro-6-methyl-phenyl)-phe…

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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) 5.84 14.13 -11.57 1 5 0 55 385.858 3 ↓

Analogs

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Popular Name: N-(2-chloro-6-methyl-phenyl)-(4-methoxyphenyl)BLAHamine N-(2-chloro-6-methyl-phenyl)-(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) 5.90 13.43 -12.19 1 6 0 64 415.884 4 ↓

Analogs

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Popular Name: 1-butyl-3-[(2,6-dimethylanilino)BLAHyl]urea 1-butyl-3-[(2,6-dimethylanilino)…

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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) 4.99 12.71 -16.63 3 8 0 96 403.49 6 ↓

Analogs

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Popular Name: IMIDAZO[1,5-A]PYRIDO[3,2-E]PYRAZIN-6-OL IMIDAZO[1,5-A]PYRIDO[3,2-E]PYRAZ…

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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) 0.71 1.97 -46.05 0 5 -1 66 185.166 0 ↓
Mid Mid (pH 6-8) -0.19 3.93 -11.95 1 5 0 63 186.174 0 ↓

Analogs

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Popular Name: 2-[4-[(2-chloro-6-fluoro-anilino)BLAHyl]piperazin-1-yl]ethanol 2-[4-[(2-chloro-6-fluoro-anilino…

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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) 3.37 8.62 -13.48 2 8 0 82 441.898 5 ↓
Mid Mid (pH 6-8) 3.37 10.87 -46.11 3 8 1 83 442.906 5 ↓

Parameters Provided:

ring.id = 4881
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 = 4881 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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