UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DDMS DDMS

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP4AA-2-E Cytochrome P450 4A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
CP4AE-2-E Cytochrome P450 4A3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.40 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) 5.00 6.48 -38.9 0 4 -1 70 432.198 11 ↓
Lo Low (pH 4.5-6) 4.82 7.06 -16.5 1 4 0 63 433.206 11 ↓

Analogs

1550212
1550212

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Popular Name: Het-0016 Het-0016

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 272 0.61 Binding ≤ 10μM
CP4AA-1-E Cytochrome P450 4A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.70 Binding ≤ 10μM
CP4AB-1-E Cytochrome P450 4A11 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.75 Binding ≤ 10μM
CP4AE-1-E Cytochrome P450 4A3 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.70 Binding ≤ 10μM
CP4F2-1-E Cytochrome P450 4F2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.75 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2300 0.53 Binding ≤ 10μM
CP1A2-3-E Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 461 0.59 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4170 0.50 ADME/T ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 9 0.75 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) 3.57 6.95 -6.04 2 3 0 45 206.289 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-imidazol-1-ylphenyl)-phenyl-methanone (4-imidazol-1-ylphenyl)-phenyl-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP4AA-1-E Cytochrome P450 4A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 310 0.48 Binding ≤ 10μM
CP4AE-1-E Cytochrome P450 4A3 (cluster #1 Of 2), Eukaryotic Eukaryotes 310 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) 2.72 10.12 -10.67 0 3 0 35 248.285 3 ↓

Parameters Provided:

annotation.name = CP4AE_RAT
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 'CP4AE\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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