UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

120294
120294
2046798
2046798

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Popular Name: Progesterone Progesterone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 37 0.45 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
FABPL-1-E Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.46 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 260 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 37 0.45 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2770 0.34 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.46 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.52 Functional ≤ 10μM
CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.32 ADME/T ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 4430 0.33 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 1 0.55 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) 3.81 10.64 -9.9 0 2 0 34 314.469 1 ↓

Analogs

59594697
59594697
4547063
4547063
1024616
1024616

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Popular Name: 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone 2,5-bis(4-hydroxy-3-methoxybenzy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 2800 0.30 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) 3.14 5.56 -15.55 2 5 0 76 352.386 4 ↓

Analogs

174938
174938
5955757
5955757

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Popular Name: DNC008722 DNC008722

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 9900 0.32 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5100 0.34 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) 3.50 5.58 -11.99 2 3 0 58 292.334 2 ↓

Analogs

4603546
4603546
16952957
16952957

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-2,6-bis[(4-hydroxyphenyl)methylene]cyclohexanone (2E,6E)-2,6-bis[(4-hydroxyphenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.37 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) 4.01 6.27 -9.44 2 3 0 58 306.361 2 ↓

Parameters Provided:

target.name = CP2C9-2-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 'CP2C9-2-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=CP2C9-2-E&target.type=A10&filter.purchasability=purchasable

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