UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(1-benzyl-4-piperidyl)-3-(2-pyridyl)urea 1-(1-benzyl-4-piperidyl)-3-(2-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.37 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 150 0.42 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 190 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 190 0.41 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 950 0.37 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 150 0.42 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 190 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 950 0.37 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 150 0.42 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) 2.36 8.76 -47.94 3 5 1 58 311.409 4 ↓
Lo Low (pH 4.5-6) 2.36 8.53 -81.75 4 5 2 60 312.417 4 ↓

Analogs

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Popular Name: 1-[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]-3-(2-pyridyl)urea 1-[1-[(3,4-dichlorophenyl)methyl…

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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) 3.65 9.66 -54.03 3 5 1 58 380.299 4 ↓
Hi High (pH 8-9.5) 3.65 7.41 -14.12 2 5 0 57 379.291 4 ↓

Parameters Provided:

ring.id = 228606
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 = 228606 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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