UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5735314
5735314
5751594
5751594

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Popular Name: phenethyl isothiocyanate phenethyl isothiocyanate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
CP2E1-1-E Cytochrome P450 2E1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9980 0.64 ADME/T ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9800 0.64 Functional ≤ 10μM
Z80712-4-O T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other Other 9700 0.64 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) 3.41 5.69 -2.35 0 1 0 12 163.245 3 ↓

Analogs

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Popular Name: 3-(2-Thienyl)pyridine 3-(2-Thienyl)pyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 7800 0.65 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4100 0.69 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) 2.44 0.15 -4.63 0 1 0 13 161.229 1 ↓
Lo Low (pH 4.5-6) 2.44 0.25 -33.68 1 1 1 14 162.237 1 ↓

Analogs

34975325
34975325
34975333
34975333
36984526
36984526

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Popular Name: (5-phenylfuran-2-yl)methanamine (5-phenylfuran-2-yl)methanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 600 0.67 ADME/T ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 3800 0.58 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.65 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.66 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) 2.30 4.42 -45.89 3 2 1 41 174.223 2 ↓

Analogs

34652358
34652358
34670536
34670536
34670618
34670618
34670662
34670662
34670688
34670688

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Popular Name: (5-phenylthiophen-2-yl)methanamine (5-phenylthiophen-2-yl)methanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 600 0.67 ADME/T ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.67 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.68 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.65 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 40 0.80 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) 2.94 5.4 -45.87 3 1 1 28 190.291 2 ↓

Analogs

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Popular Name: 3-(1H-pyrazol-3-yl)pyridine 3-(1H-pyrazol-3-yl)pyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5200 0.67 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) 0.92 2.75 -7.89 1 3 0 42 145.165 1 ↓
Ref Reference (pH 7) 0.92 2.69 -6.65 1 3 0 42 145.165 1 ↓
Lo Low (pH 4.5-6) 0.92 3.01 -35.87 2 3 1 43 146.173 1 ↓

Analogs

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Popular Name: 3-PHENYLTHIOPHENE 3-PHENYLTHIOPHENE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 3300 0.70 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9700 0.64 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) 3.32 1.14 -3.46 0 0 0 0 160.241 1 ↓

Analogs

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Popular Name: 3-(4-methyl-1,3-thiazol-2-yl)pyridine 3-(4-methyl-1,3-thiazol-2-yl)pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 4100 0.63 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.59 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) 1.94 4.27 -6.81 0 2 0 26 176.244 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NW-1172 NW-1172

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 5940 0.32 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.32 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.32 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.32 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.32 ADME/T ≤ 10μM
CP2E1-3-E Cytochrome P450 2E1 (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.32 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.32 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) 3.78 9.6 -63.44 2 4 1 56 330.791 5 ↓

Parameters Provided:

annotation.name = CP2E1_HUMAN
anotation.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 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 'CP2E1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=CP2E1_HUMAN&filter.purchasability=purchasable

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