UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1536780
1536780
22060628
22060628
32112083
32112083
32112085
32112085
32112087
32112087

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Popular Name: Duloxetine hydrochloride Duloxetine hydrochloride

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 870 0.40 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.40 ADME/T ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5 0.55 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) 4.69 9.87 -43.04 2 2 1 26 298.431 6 ↓

Analogs

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Popular Name: CCR3 Antagonist CCR3 Antagonist

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1415 0.24 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.33 Binding ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 611 0.26 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 611 0.26 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 718 0.25 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 2350 0.23 Binding ≤ 10μM
CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.33 Functional ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.27 ADME/T ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 321 0.27 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) 5.40 14.84 -55.42 3 6 1 76 487.665 7 ↓

Parameters Provided:

annotation.name = SC6A3_BOVIN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SC6A3\\_BOVIN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=SC6A3_BOVIN&filter.purchasability=purchasable

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