UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]pyrimidine 5-[(5R)-5-(4-methylpiperazin-1-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.2 0.48 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.17 0.49 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.24 0.48 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.73 0.46 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.2 0.48 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.17 0.49 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.24 0.48 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.73 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) 3.72 11.94 -43.13 1 4 1 33 389.548 2 ↓
Hi High (pH 8-9.5) 3.72 9.59 -6.33 0 4 0 32 388.54 2 ↓

Analogs

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Popular Name: 5-[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]pyrimidine 5-[(5S)-5-(4-methylpiperazin-1-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.2 0.48 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.17 0.49 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.24 0.48 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.73 0.46 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.2 0.48 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.17 0.49 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.24 0.48 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.73 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) 3.72 11.99 -43.22 1 4 1 33 389.548 2 ↓
Hi High (pH 8-9.5) 3.72 9.62 -6.34 0 4 0 32 388.54 2 ↓

Parameters Provided:

ring.id = 369377
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 = 369377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=369377&filter.purchasability=annotated

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