UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

582127
582127
4247061
4247061
40162589
40162589
43191247
43191247

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Popular Name: Triclocarban Triclocarban

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-1-E Epoxide Hydrolase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
P95276-1-B Epoxide Hydrolase (cluster #1 Of 2), Bacterial Bacteria 220 0.49 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) 5.11 7.19 -8.4 2 3 0 41 315.587 2 ↓

Analogs

4075804
4075804
4256880
4256880
4865639
4865639
16605650
16605650
36625091
36625091

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Popular Name: DNC007562 DNC007562

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
P95276-2-B Epoxide Hydrolase (cluster #2 Of 2), Bacterial Bacteria 130 0.48 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) 4.58 6.91 -7.4 2 3 0 41 276.424 2 ↓

Analogs

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Popular Name: 1,3-Diphenylurea 1,3-Diphenylurea

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-1-E Epoxide Hydrolase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 390 0.56 Binding ≤ 10μM
P95276-1-B Epoxide Hydrolase (cluster #1 Of 2), Bacterial Bacteria 19 0.68 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) 3.14 5.69 -9.89 2 3 0 41 212.252 2 ↓
Ref Reference (pH 7) 2.77 3.39 -5.14 2 3 0 45 212.252 3 ↓
Lo Low (pH 4.5-6) 2.77 4.42 -28.21 3 3 1 46 213.26 3 ↓

Parameters Provided:

annotation.name = P95276_MYCTU
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 'P95276\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=P95276_MYCTU&filter.purchasability=purchasable

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