UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34640044
34640044
34640045
34640045

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3,4-dihydro-1H-benzothiopheno[2,3-h]isoquinoline 2-methyl-3,4-dihydro-1H-benzothi…

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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 840 0.47 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 840 0.47 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 840 0.47 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 840 0.47 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 840 0.47 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 840 0.47 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 7000 0.40 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 7000 0.40 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 7000 0.40 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 7000 0.40 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 7000 0.40 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) 3.96 10.21 -43.73 1 1 1 4 254.378 0 ↓
Mid Mid (pH 6-8) 3.96 7.8 -6.77 0 1 0 3 253.37 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-1H-benzothiopheno[2,3-h]isoquinoline-2-carbonitrile 3,4-dihydro-1H-benzothiopheno[2,…

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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 10000 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 10000 0.37 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 10000 0.37 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 10000 0.37 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 10000 0.37 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 10000 0.37 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) 3.73 10.95 -8.49 0 2 0 27 264.353 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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 9600 0.33 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9600 0.33 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.33 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.33 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 9600 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 500 0.42 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 500 0.42 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 500 0.42 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 500 0.42 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 500 0.42 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 500 0.42 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 500 0.42 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 500 0.42 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 500 0.42 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 500 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) 3.61 7.37 -37 2 3 1 38 297.403 2 ↓
Hi High (pH 8-9.5) 3.61 6.91 -8.85 1 3 0 36 296.395 2 ↓

Parameters Provided:

ring.id = 87508
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 = 87508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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