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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Activity (Go SEA)

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

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

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Vendors

And 50 More

Activity (Go SEA)

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:

target.name = P95276-1-B
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'P95276-1-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=P95276-1-B&target.type=B10&filter.purchasability=purchasable

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