UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethylBLAH ethylBLAH

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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 16 0.47 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 379 0.39 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.48 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.41 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.43 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.47 Functional ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 253 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 16.4 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 253 0.40 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 378.5 0.39 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 14.7 0.48 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 16.4 0.47 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 253 0.40 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 378.5 0.39 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 14.7 0.48 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 170 0.41 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 82.6 0.43 Functional ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 22.3 0.47 Functional ≤ 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) 4.87 11.4 -41.34 2 2 1 20 305.445 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethylBLAH cyclopropylmethylBLAH

Find On: PubMed — Wikipedia — Google

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 767 0.34 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 893 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 767 0.34 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 893 0.34 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 767 0.34 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 893 0.34 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) 5.36 12.85 -40 2 2 1 20 331.483 2 ↓

Parameters Provided:

ring.id = 224461
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 = 224461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224461&filter.purchasability=annotated

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