UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42966725
42966725
42966727
42966727

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Popular Name: (2R,7R,9aS)-2-tert-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol (2R,7R,9aS)-2-tert-butyl-7-(2,4-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 740 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.37 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 740 0.37 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.37 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 740 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 28 0.46 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 28 0.46 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 28 0.46 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 28 0.46 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 28 0.46 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 28 0.46 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 28 0.46 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 28 0.46 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 28 0.46 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 28 0.46 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) 5.14 9.82 -39.17 2 2 1 25 357.345 2 ↓

Parameters Provided:

ring.id = 169575
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 = 169575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169575&filter.purchasability=annotated

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