UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2147303
2147303

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Popular Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]benzamide 4-methyl-N-[(1R)-2,2,2-trichloro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.51 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) 6.14 -0.95 -4.86 1 2 0 29 409.165 5 ↓

Analogs

2147303
2147303

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Popular Name: 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]benzamide 4-methyl-N-[(1S)-2,2,2-trichloro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.51 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) 6.14 -0.87 -5.25 1 2 0 29 409.165 5 ↓

Analogs

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Popular Name: S-[(1S)-2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] S-[(1S)-2,2,2-trichloro-1-[(4-ch…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.58 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) 4.41 7.2 -7.64 1 3 0 46 361.077 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(1R)-2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] S-[(1R)-2,2,2-trichloro-1-[(4-ch…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.58 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) 4.41 7.26 -9.14 1 3 0 46 361.077 5 ↓

Analogs

2147305
2147305
3138918
3138918
3138919
3138919

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Popular Name: AMG-9090 AMG-9090

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 66 0.46 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) 5.76 7.74 -4.11 1 2 0 33 395.138 5 ↓

Analogs

3138918
3138918
3138919
3138919
2147303
2147303

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Popular Name: AMG-9090 AMG-9090

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 66 0.46 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) 5.76 7.66 -4.12 1 2 0 33 395.138 5 ↓

Analogs

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Popular Name: AMG-5445 AMG-5445

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 115 0.40 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) 5.75 -1.23 -5.88 1 3 0 38 425.164 6 ↓

Analogs

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Popular Name: AMG-5445 AMG-5445

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 115 0.40 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) 5.75 -1.16 -6.22 1 3 0 38 425.164 6 ↓

Analogs

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Popular Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)thio]ethyl]benzamide 4-methyl-N-[(1R)-2,2,2-trichloro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.47 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) 5.42 11.08 -7.99 1 5 0 75 419.717 6 ↓

Analogs

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Popular Name: 4-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-nitrophenyl)thio]ethyl]benzamide 4-methyl-N-[(1S)-2,2,2-trichloro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.47 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) 5.42 11.12 -8.23 1 5 0 75 419.717 6 ↓

Analogs

4097407
4097407
5820248
5820248
39953570
39953570
1530831
1530831
1530832
1530832

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Popular Name: CANNABIDIOL CANNABIDIOL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1265 0.36 Binding ≤ 10μM
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1265 0.36 Binding ≤ 10μM
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 230 0.40 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 230 0.40 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
GPR55-1-E G-protein Coupled Receptor 55 (cluster #1 Of 1), Eukaryotic Eukaryotes 445 0.39 Binding ≤ 10μM
TRPA1-3-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 96 0.43 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) 7.14 0.62 -3.91 2 2 0 40 314.469 6 ↓

Analogs

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Popular Name: Allyl isothiocyanate Allyl 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 1900 1.33 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic Eukaryotes 5813 1.22 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) 2.25 3.02 -27.34 1 1 1 14 100.166 2 ↓
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 2 ↓

Analogs

1531364
1531364

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Popular Name: 20675-51-8; C08998; CBC; Cannabichromene 20675-51-8; C08998; CBC; Cannabi…

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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 6), Eukaryotic Eukaryotes 60 0.44 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) 7.50 1.39 -5.18 1 2 0 29 314.469 7 ↓

Analogs

1531363
1531363

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Popular Name: 20675-51-8; C08998; CBC; Cannabichromene 20675-51-8; C08998; CBC; Cannabi…

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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 6), Eukaryotic Eukaryotes 60 0.44 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) 7.50 1.4 -5.17 1 2 0 29 314.469 7 ↓

Analogs

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Popular Name: Dronabinol Dronabinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 41 0.45 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 46 0.45 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.48 Functional ≤ 10μM
TRPA1-3-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 230 0.40 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4 0.51 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) 6.69 1.18 -5.02 1 2 0 29 314.469 4 ↓

Analogs

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Popular Name: 25654-31-3; C20219; CBG; Cannabigerol 25654-31-3; C20219; CBG; Cannabi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.37 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 880 0.37 Binding ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 700 0.37 Functional ≤ 10μM
TRPM8-1-E Transient Receptor Potential Cation Channel Subfamily M Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.41 Functional ≤ 10μM
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2600 0.34 Functional ≤ 10μM
TRPV2-1-E Transient Receptor Potential Cation Channel Subfamily V Member 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.35 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) 7.84 0.36 -4.27 2 2 0 40 316.485 9 ↓

Parameters Provided:

annotation.name = TRPA1_RAT
anotation.type = F10
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 'TRPA1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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