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Analogs

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Popular Name: (13bR)-3-chloro-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-2-ol (13bR)-3-chloro-6,8,9,13b-tetrah…

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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 830 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 830 0.43 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 830 0.43 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) 3.87 6.48 -5.71 1 2 0 23 285.774 0 ↓
Hi High (pH 8-9.5) 3.87 7.14 -48.16 0 2 -1 26 284.766 0 ↓
Mid Mid (pH 6-8) 3.87 9 -63.15 1 2 0 27 285.774 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (13bS)-3-chloro-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-2-ol (13bS)-3-chloro-6,8,9,13b-tetrah…

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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 830 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 830 0.43 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 830 0.43 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) 3.87 8.11 -41.37 2 2 1 25 286.782 0 ↓
Hi High (pH 8-9.5) 3.87 7.38 -47.99 0 2 -1 26 284.766 0 ↓
Mid Mid (pH 6-8) 3.87 9.09 -62.92 1 2 0 27 285.774 0 ↓

Parameters Provided:

ring.id = 223015
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 = 223015 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223015&filter.purchasability=annotated

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