UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39241039
39241039

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Popular Name: 4-Methylphenethylamine 4-Methylphenethylamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4380 0.75 Functional ≤ 10μM
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.76 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 5300 0.74 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) 1.37 3.99 -44.19 3 1 1 28 136.218 2 ↓

Analogs

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Popular Name: 2-Propyn-1-amine, N-methyl-3-(3-pyridinyl)- (9CI) 2-Propyn-1-amine, N-methyl-3-(3-…

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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 890 0.77 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 6300 0.66 ADME/T ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 2285 0.72 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) 0.69 4.13 -43.52 2 2 1 29 147.201 1 ↓
Lo Low (pH 4.5-6) 0.69 4.41 -86.78 3 2 2 31 148.209 1 ↓

Analogs

4284443
4284443

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Popular Name: Menthofuran Menthofuran

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-2-E Cytochrome P450 2A6 (cluster #2 Of 5), Eukaryotic Eukaryotes 840 0.77 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) 2.98 6.42 -3.49 0 1 0 13 150.221 0 ↓

Analogs

4098388
4098388

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Popular Name: 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran 3,6-dimethyl-4,5,6,7-tetrahydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-2-E Cytochrome P450 2A6 (cluster #2 Of 5), Eukaryotic Eukaryotes 840 0.77 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) 2.98 6.42 -3.49 0 1 0 13 150.221 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzaldehyde Benzaldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 3280 0.96 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 3920 0.95 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) 1.73 4.22 -6.49 0 1 0 17 106.124 1 ↓

Analogs

34426560
34426560

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Popular Name: 4-Methoxybenzaldehyde 4-Methoxybenzaldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 5230 0.74 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 5150 0.74 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) 1.78 3.53 -7.83 0 2 0 26 136.15 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Psoralen Psoralen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.55 Binding ≤ 10μM
CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 600 0.62 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) 2.29 6.3 -12.66 0 3 0 43 186.166 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE (5-(PYRIDIN-3-YL)FURAN-2-YL)METH…

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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 40 0.80 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 5900 0.56 ADME/T ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 5700 0.56 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) 1.23 2.65 -48.73 3 3 1 54 175.211 2 ↓
Lo Low (pH 4.5-6) 1.23 2.93 -89.93 4 3 2 55 176.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-5-(3-methylthiophen-2-yl)pyridine 3-Bromo-5-(3-methylthiophen-2-yl…

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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 1500 0.63 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 6.65 -3.2 0 1 0 13 254.152 1 ↓
Lo Low (pH 4.5-6) 3.78 6.93 -32.43 1 1 1 14 255.16 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-pyridyl)furan-2-carbaldehyde 5-(3-pyridyl)furan-2-carbaldehyde

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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 710 0.61 ADME/T ≤ 10μM
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 9800 0.50 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) 2.46 3.38 -10.44 1 4 0 59 188.186 2 ↓
Lo Low (pH 4.5-6) 2.46 3.66 -40.55 2 4 1 60 189.194 2 ↓

Analogs

34427699
34427699

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Popular Name: 2,3'-Bipyridine 2,3'-Bipyridine

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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 7700 0.60 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) 1.52 4.59 -6.58 0 2 0 26 156.188 1 ↓
Lo Low (pH 4.5-6) 1.52 4.82 -33.75 1 2 1 27 157.196 1 ↓

Analogs

39132847
39132847
39133045
39133045
39133046
39133046
39133202
39133202

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Popular Name: 3-(5-Imidazolyl)pyridine 3-(5-Imidazolyl)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 800 0.78 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) 0.53 3.92 -8.24 1 3 0 42 145.165 1 ↓
Ref Reference (pH 7) 0.53 3.93 -9.41 1 3 0 42 145.165 1 ↓
Mid Mid (pH 6-8) 0.53 4.43 -39.17 2 3 1 43 146.173 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-5-(3-thienyl)pyridine 3-Bromo-5-(3-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 4500 0.62 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) 3.21 5.7 -3.77 0 1 0 13 240.125 1 ↓
Lo Low (pH 4.5-6) 3.21 5.99 -34.13 1 1 1 14 241.133 1 ↓

Analogs

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Popular Name: [4-(pyridin-3-yl)phenyl]methanamine [4-(pyridin-3-yl)phenyl]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 1400 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) 1.85 4.19 -49.02 3 2 1 41 185.25 2 ↓
Lo Low (pH 4.5-6) 1.85 4.48 -86.48 4 2 2 42 186.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-pyridin-3-ylthiophene-2-carbaldehyde 5-pyridin-3-ylthiophene-2-carbal…

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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 790 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) 2.47 0.23 -7.5 0 2 0 30 189.239 2 ↓

Analogs

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Popular Name: 3-(1H-imidazol-1-yl)pyridine 3-(1H-imidazol-1-yl)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 620 0.79 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) 0.41 5.12 -7.99 0 3 0 31 145.165 1 ↓
Mid Mid (pH 6-8) 0.41 5.62 -35.8 1 3 1 32 146.173 1 ↓
Lo Low (pH 4.5-6) 0.41 5.41 -41.81 1 3 1 32 146.173 1 ↓

Analogs

34427699
34427699

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Popular Name: 5-Methyl-[2,3']bipyridinyl 5-Methyl-[2,3']bipyridinyl

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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 2700 0.60 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) 1.97 5.22 -6.4 0 2 0 26 170.215 1 ↓
Lo Low (pH 4.5-6) 1.97 5.45 -32.04 1 2 1 27 171.223 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3'-Bipyridine 3,3'-Bipyridine

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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 6600 0.60 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) 1.59 4.37 -6.47 0 2 0 26 156.188 1 ↓
Lo Low (pH 4.5-6) 1.59 4.83 -37.7 1 2 1 27 157.196 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-pyridyl)-2-thienyl]methanol [5-(3-pyridyl)-2-thienyl]methanol

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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 5600 0.57 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) 2.02 2.91 -7.1 1 2 0 33 191.255 2 ↓
Lo Low (pH 4.5-6) 2.02 3.18 -36.84 2 2 1 34 192.263 2 ↓

Analogs

1729595
1729595

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Popular Name: p-Tolualdehyde p-Tolualdehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 4680 0.83 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 4880 0.83 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) 2.18 1.93 -6.42 0 1 0 17 120.151 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-dichloronaphthalene 1,4-dichloronaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-2-E Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2300 0.66 ADME/T ≤ 10μM
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.61 ADME/T ≤ 10μM
CP2A6-5-E Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic Eukaryotes 2500 0.65 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) 4.41 7.61 -2.8 0 0 0 0 197.064 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Fluoronaphthalene 2-Fluoronaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 7300 0.65 ADME/T ≤ 10μM
CP2A6-5-E Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic Eukaryotes 670 0.79 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) 2.31 6.84 -3.85 0 0 0 0 146.164 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromonaphthalene 2-Bromonaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.71 ADME/T ≤ 10μM
CP2A6-5-E Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic Eukaryotes 550 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) 3.93 7.37 -3.15 0 0 0 0 207.07 0 ↓

Analogs

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Popular Name: 2,6-DIMETHYLNAPHTHALENE 2,6-DIMETHYLNAPHTHALENE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.67 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.58 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) 3.99 1.96 -3.58 0 0 0 0 156.228 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-Dimethylnaphthalene 2,7-Dimethylnaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.68 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 1700 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) 3.99 8.08 -3.61 0 0 0 0 156.228 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,5-Dichloronaphthalene 1,5-Dichloronaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.66 ADME/T ≤ 10μM
CP2A6-5-E Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic Eukaryotes 2500 0.65 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) 4.41 7.61 -2.94 0 0 0 0 197.064 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methylnaphthalene 2-Methylnaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.66 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 2400 0.72 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) 3.57 7.42 -3.56 0 0 0 0 142.201 0 ↓

Analogs

34975325
34975325
34975333
34975333
36984526
36984526

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-pyridin-3-ylisoxazol-5-yl)methanamine 1-(3-pyridin-3-ylisoxazol-5-yl)m…

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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 400 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) 0.45 1.9 -54.15 3 4 1 67 176.199 2 ↓

Analogs

4365454
4365454
1798
1798

Draw Identity 99% 90% 80% 70%

Popular Name: Nicotine Nicotine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 47 0.85 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 5500 0.61 Binding ≤ 10μM
ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 770 0.71 Binding ≤ 10μM
ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 5500 0.61 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 2000 0.66 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.61 Binding ≤ 10μM
ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.61 Binding ≤ 10μM
ACHP-2-E Acetylcholine-binding Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 63 0.84 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3610 0.63 Binding ≤ 10μM
Q8BGP7-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.99 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 9400 0.59 Functional ≤ 10μM
ACHA4-2-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6600 0.60 Functional ≤ 10μM
ACHA7-3-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 1500 0.68 Functional ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 7100 0.60 Functional ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 4400 0.62 ADME/T ≤ 10μM
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 47 0.85 Binding ≤ 10μM
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 6270 0.61 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 9 0.94 Binding ≤ 10μM
Z104284-1-O Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other Other 70 0.83 Binding ≤ 10μM
Z104285-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other Other 129 0.80 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 6 0.96 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 530 0.73 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 530 0.73 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 46 0.86 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 10 0.93 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 1), Other Other 1 1.05 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 9400 0.59 Functional ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 8000 0.59 Functional ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other Other 7 0.95 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 40 0.86 Functional ≤ 10μM
Z81074-1-O K177cell Line (cluster #1 Of 1), Other Other 5000 0.62 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) 1.09 5.14 -35.14 1 2 1 17 163.244 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-pyrid-3-ylthien-2-yl)methylamine (5-pyrid-3-ylthien-2-yl)methylamine

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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 80 0.76 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 8900 0.54 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.61 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) 1.87 3.65 -48.44 3 2 1 41 191.279 2 ↓
Lo Low (pH 4.5-6) 1.87 3.92 -87.82 4 2 2 42 192.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(pyridin-3-yl)prop-2-yn-1-amine 3-(pyridin-3-yl)prop-2-yn-1-amine

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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 90 0.99 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 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) -0.29 2.25 -48.3 3 2 1 41 133.174 0 ↓
Lo Low (pH 4.5-6) -0.29 2.53 -92.62 4 2 2 42 134.182 0 ↓

Analogs

36876210
36876210
36876301
36876301
36876729
36876729
36878241
36878241

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methyl-1H-imidazol-4-yl)pyridine 3-(2-methyl-1H-imidazol-4-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 6200 0.61 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) 0.62 4.23 -34.34 2 3 1 43 160.2 1 ↓
Mid Mid (pH 6-8) 0.62 3.77 -8.09 1 3 0 42 159.192 1 ↓
Mid Mid (pH 6-8) 0.62 3.77 -9.26 1 3 0 42 159.192 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-Thienyl)pyridine 3-(3-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 700 0.78 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) 2.25 5.11 -5.23 0 1 0 13 161.229 1 ↓
Lo Low (pH 4.5-6) 2.25 5.4 -33.49 1 1 1 14 162.237 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-(pyridin-3-yl)thiophen-2-yl)ethan-1-one 1-(5-(pyridin-3-yl)thiophen-2-yl…

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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 8600 0.51 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) 2.58 6.03 -7.55 0 2 0 30 203.266 2 ↓
Lo Low (pH 4.5-6) 2.58 6.3 -42.28 1 2 1 31 204.274 2 ↓

Analogs

2392664
2392664

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiazol-2-yl-pyridine 3-Thiazol-2-yl-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 3200 0.70 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) 1.72 3.65 -6.72 0 2 0 26 162.217 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-(5-pyrid-3-ylthien-2-yl)methylamine N-methyl-(5-pyrid-3-ylthien-2-yl…

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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 0.62 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) 2.24 5.53 -42.7 2 2 1 29 205.306 3 ↓
Lo Low (pH 4.5-6) 2.24 5.8 -82.82 3 2 2 31 206.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-DIMETHYLNAPHTHALENE 1,3-DIMETHYLNAPHTHALENE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-2-E Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 7900 0.60 ADME/T ≤ 10μM
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 9908 0.58 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 8300 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) 3.95 7.95 -3.78 0 0 0 0 156.228 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloronaphthalene 2-Chloronaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-5-E Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic Eukaryotes 5400 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) 3.80 7.27 -3.23 0 0 0 0 162.619 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-pyridyl)-2H-pyrazol-3-yl]methanamine [5-(3-pyridyl)-2H-pyrazol-3-yl]m…

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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 300 0.70 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) 0.34 0.65 -46.16 4 4 1 69 175.215 2 ↓

Analogs

34439407
34439407
34439408
34439408

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-pyridinyl)-1-propanamine 3-(3-pyridinyl)-1-propanamine

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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 6600 0.73 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) 0.20 2.3 -46.27 3 2 1 41 137.206 3 ↓
Lo Low (pH 4.5-6) 0.20 2.58 -89.9 4 2 2 42 138.214 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

39250338
39250338
39250339
39250339

Draw Identity 99% 90% 80% 70%

Popular Name: Amphetamine Amphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 935 0.84 Functional ≤ 10μM
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 2850 0.78 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 3500 0.76 ADME/T ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 490 0.88 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 500 0.88 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) 1.32 4.01 -39.14 3 1 1 28 136.218 2 ↓

Analogs

39250338
39250338
39250339
39250339

Draw Identity 99% 90% 80% 70%

Popular Name: Amphetamine Sulfate Amphetamine Sulfate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7660 0.72 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 4900 0.74 Binding ≤ 10μM
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 920 0.85 Functional ≤ 10μM
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 2850 0.78 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 3500 0.76 ADME/T ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 490 0.88 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 800 0.85 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) 1.32 4 -39.2 3 1 1 28 136.218 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

39291087
39291087
39291089
39291089

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Popular Name: Methoxsalen Methoxsalen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 800 0.53 ADME/T ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 750 0.54 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 7800 0.45 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 700 0.54 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 2480 0.49 Functional ≤ 10μM
Z81072-10-O Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other Other 1200 0.52 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3160 0.48 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) 2.28 6.1 -16.38 0 4 0 53 216.192 1 ↓

Analogs

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Popular Name: Phenethylamine Phenethylamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 129 1.07 Functional ≤ 10μM
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.86 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 4410 0.83 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 3.31 -44.08 3 1 1 28 122.191 2 ↓

Parameters Provided:

annotation.name = CP2A6_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 'CP2A6\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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