UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3872654
3872654
3872655
3872655
3872656
3872656

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Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 ADME/T ≤ 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) 3.24 9.98 -6.98 0 4 0 40 377.069 3 ↓

Analogs

2383073
2383073

Draw Identity 99% 90% 80% 70%

Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 ADME/T ≤ 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) 3.24 10.03 -7.95 0 4 0 40 377.069 3 ↓

Analogs

2383073
2383073

Draw Identity 99% 90% 80% 70%

Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 ADME/T ≤ 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) 3.24 10.16 -6.26 0 4 0 40 377.069 3 ↓

Analogs

2383073
2383073

Draw Identity 99% 90% 80% 70%

Popular Name: 116255-48-2; Bromuconazole; C18704 116255-48-2; Bromuconazole; C18704

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.36 ADME/T ≤ 10μM
CP3A4-4-E Cytochrome P450 3A4 (cluster #4 Of 4), Eukaryotic Eukaryotes 130 0.48 ADME/T ≤ 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) 3.24 10.16 -8.34 0 4 0 40 377.069 3 ↓

Parameters Provided:

target.name = CP3A4-4-E
target.type = A10
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 'CP3A4-4-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP3A4-4-E&target.type=A10&filter.purchasability=purchasable

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