UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4252553
4252553
13521995
13521995
4097193
4097193

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Popular Name: 2',4',6'-trihydroxychalcone 2',4',6'-trihydroxychalcone

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4600 0.39 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) 3.17 0.94 -11.08 3 4 0 78 256.257 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -48.76 2 4 -1 81 255.249 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -45.68 2 4 -1 81 255.249 3 ↓

Analogs

4175443
4175443
4252553
4252553
13521995
13521995
3869607
3869607
3869608
3869608

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Popular Name: naringenin chalcone naringenin chalcone

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 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) 2.69 -1.89 -12.49 4 5 0 98 272.256 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -46.77 3 5 -1 101 271.248 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -49.01 3 5 -1 101 271.248 3 ↓

Parameters Provided:

annotation.name = MDR2_MOUSE
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 'MDR2\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=MDR2_MOUSE&filter.purchasability=purchasable

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