ZINC 12

Analogs

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Vendors

• AK Scientific

  • X6326

• Ark Pharm Building Blocks

  • AK-57060

• BePharm Building Blocks

  • B216962

• Chembo Pharma

  • KB-01139

• ChemFuture PharmTech

  • CFP2252

And 1 More

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	6600	0.38	Binding ≤ 10μM
TRPV1-3-E	Vanilloid Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	1100	0.44	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)	3.07	5.89	-7.35	2	3	0	49	263.381	8	↓ MOL2 SDF SMILES Flexibase

Analogs

3883031

365745

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Vendors

• Vitas-M

  • STL353334

• Molport

  • MolPort-002-550-652

• Enamine

  • Z55722147

• IBScreen

  • STOCK1S-61309

• KeyOrganics

  • MS-2513

And 8 More

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	308	0.61	Binding ≤ 10μM
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	0	0.00	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)	3.48	0.76	-9.36	0	2	0	26	195.221	0	↓ MOL2 SDF SMILES Flexibase

Analogs

5934388

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Vendors

• American Custom Chemicals Corp.

  • HCH0107510

• Angene Building Blocks

  • AGN-PC-0SOV0S

• Anward

  • ANW-74981

• Apexmol Building Blocks

  • AM806881

• BePharm Building Blocks

  • B118772

And 19 More

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	10	1.12	Binding ≤ 10μM
TRPA1-1-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	10	1.12	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)	2.42	1.94	-5.44	0	1	0	23	196.047	1	↓ MOL2 SDF SMILES Flexibase

Analogs

5934150

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Vendors

• Angene Building Blocks

  • AGN-PC-0SOV0S

• Anward

  • ANW-74981

• Apexmol Building Blocks

  • AM806881

• BePharm Building Blocks

  • B118772

• Boerchem Pharmatech BB

  • BC620262

And 18 More

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	10	1.12	Binding ≤ 10μM
TRPA1-1-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	10	1.12	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)	2.42	1.94	-5.42	0	1	0	23	196.047	1	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Angene Building Blocks

  • AGN-PC-0JKA6G

• Anward

  • ANW-41529

• Apexmol Building Blocks

  • AM85840

• Beijing Acemol Technology

  • AMOT0243

• BePharm Building Blocks

  • B118764

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-3-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	1100	1.67	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)	0.60	2.72	-6.89	0	1	0	17	136.976	1	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Vitas-M

  • STL372706

• Vitas-M BB

  • BBL027288

• Acorn PharmaTech

  • ACN-S002407

• Acros Organics

  • 15859

• Alfa-Aesar

  • A10448

And 33 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-3-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	39	1.48	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)	1.29	3.79	-5.34	0	2	0	26	167.002	3	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• American Custom Chemicals Corp.

  • CHM0150776

• BOC Sciences BB

  • 103560-62-9

• Cayman Chemical

  • 10004174
  • 10185

• Tractus

  • TRA0004429

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	1900	0.73	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)	2.27	2.41	-11.55	0	2	0	34	154.209	6	↓ MOL2 SDF SMILES Flexibase

Analogs

5735314

5751594

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Vendors

• Vitas-M

  • STK397325

• Vitas-M BB

  • BBL009999

• eMolecules

  • 492210

• Acros Organics

  • 26516
  • TL00242

And 39 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Vitas-M

  • STL194262

• Vitas-M BB

  • BBL027483

• Molport

  • MolPort-001-769-093

• Acros Organics

  • 10295

• Alfa-Aesar

  • L02901

And 22 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.45	-1.96	0	1	0	12	99.158	2	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Acros Organics

  • 32542

• Alfa-Aesar

  • L06108

• American Custom Chemicals Corp.

  • CCH0000593
  • CHM0077857

• Anward

  • ANW-21721

And 10 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-3-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	5000	1.24	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)	1.53	3.38	-5.99	0	1	0	17	84.118	2	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Molport BB

  • MolPort-001-756-825

• Ryan Scientific BB

  • 047-47866

• SynInnova Labs BB

  • SA-602

• Toronto Research Chemicals

  • A609100

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	1580	1.02	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)	-0.98	-1.44	-55.14	3	3	1	62	156.252	3	↓ MOL2 SDF SMILES Flexibase

Analogs

13523661

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Vendors

• Molport

  • MolPort-000-871-213

• Acros Organics

  • 11035

• Alfa-Aesar

  • A14689

• American Custom Chemicals Corp.

  • CHM0031286
  • CHM0032486

And 41 More

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	6500	0.73	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)	2.48	5.49	-7.64	0	1	0	17	132.162	2	↓ MOL2 SDF SMILES Flexibase

Analogs

4097409

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Vendors

• AK Scientific

  • P489

• BioSynth

  • Q-200610

• FineTech

  • FT-0621982

• Molport BB

  • MolPort-006-147-918

• Ryan Scientific BB

  • 077-51236

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-3-E	Cathepsin B (cluster #3 Of 6), Eukaryotic	Eukaryotes	8600	0.79	Binding ≤ 10μM
CATL1-2-E	Cathepsin L (cluster #2 Of 5), Eukaryotic	Eukaryotes	9300	0.78	Binding ≤ 10μM
Q95PM0-3-E	Rhodesain (cluster #3 Of 3), Eukaryotic	Eukaryotes	5310	0.82	Binding ≤ 10μM
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	1320	0.91	Binding ≤ 10μM
Z50425-19-O	Plasmodium Falciparum (cluster #19 Of 22), Other	Other	5210	0.82	Functional ≤ 10μM
Z80156-11-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #11 Of 12), Other	Other	5500	0.82	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)	2.06	-0.02	-9.12	0	1	0	17	162.279	5	↓ MOL2 SDF SMILES Flexibase

Analogs

1530846

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Vendors

• AK Scientific

  • P489

• BioSynth

  • Q-200610

• FineTech

  • FT-0621982

• Molport BB

  • MolPort-006-147-918

• Ryan Scientific BB

  • 077-51236

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-3-E	Cathepsin B (cluster #3 Of 6), Eukaryotic	Eukaryotes	8600	0.79	Binding ≤ 10μM
CATL1-2-E	Cathepsin L (cluster #2 Of 5), Eukaryotic	Eukaryotes	9300	0.78	Binding ≤ 10μM
Q95PM0-3-E	Rhodesain (cluster #3 Of 3), Eukaryotic	Eukaryotes	5310	0.82	Binding ≤ 10μM
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	1320	0.91	Binding ≤ 10μM
Z50425-19-O	Plasmodium Falciparum (cluster #19 Of 22), Other	Other	5210	0.82	Functional ≤ 10μM
Z80156-11-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #11 Of 12), Other	Other	5500	0.82	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)	2.06	-0.26	-9.78	0	1	0	17	162.279	5	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Element Store BB

  • b2star-70351-51-8

• Sigma Aldrich (Building Blocks)

  • S3322|SIGMA

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	800	0.57	Binding ≤ 10μM
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	800	0.57	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)	1.15	6.08	-9.65	0	3	0	39	201.225	1	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Sigma Aldrich (Building Blocks)

  • D8440|SIGMA

• Tetrahedron Building Blocks

  • TS61301

Activity (Go SEA)

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 5), Eukaryotic	Eukaryotes	5600	0.32	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)	5.21	13.63	-48.4	0	3	-1	57	315.433	11	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Vitas-M

  • STK399787

• Vitas-M BB

  • BBL013129

• eMolecules

  • 480940

• Acros Organics

  • 40213

• Alfa-Aesar

  • L10129

And 38 More

Activity (Go SEA)

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	319	0.91	Binding ≤ 10μM
Z80712-4-O	T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other	Other	7400	0.72	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)	3.01	4.91	-2.94	0	1	0	12	149.218	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.47	-29.74	1	1	1	14	150.226	2	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Alfa-Aesar

  • 36520

• Sigma Aldrich (Building Blocks)

  • 4S8501|SUPELCO
  • 606421|ALDRICH
  • 110221|ALDRICH
  • 606448|ALDRICH

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-3-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	800	2.13	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)	0.78	1.73	-6.54	0	1	0	17	56.064	1	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Molport

  • MolPort-000-913-150

• Alfa-Aesar

  • A10749

• Anward

  • ANW-64249

• BePharm Building Blocks

  • B32635

• BioSynth

  • Q-200259

And 28 More

Activity (Go SEA)

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	30	1.05	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)	2.07	5.62	-8.14	0	1	0	17	154.596	2	↓ MOL2 SDF SMILES Flexibase

Analogs

7641734

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Vendors

• Vitas-M

  • STK009222

• eMolecules

  • 1436178

• Molport

  • MolPort-001-510-073

• Alinda

  • IBS-L0145596

• Asinex

  • BAS03587638

And 9 More

Activity (Go SEA)

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	1000	0.30	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)	1.59	-0.65	-21.82	1	9	0	103	396.432	4	↓ MOL2 SDF SMILES Flexibase

Analogs

2147303

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Vendors

• eMolecules

  • 1973438

• Chembo Pharma

  • KB-74948

• ChemDiv

  • 0965-0023

• Enamine

  • Z56756726

• Florida Heterocyclic Compounds

  • 20771

And 3 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

2147303

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Vendors

• eMolecules

  • 1973438

• Chembo Pharma

  • KB-74948

• ChemDiv

  • 0965-0023

• Enamine

  • Z56756726

• Florida Heterocyclic Compounds

  • 20771

And 3 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-76832

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-76832

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

12577259

16056304

25511351

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 11941445

• Molport

  • MolPort-004-238-742

• Mcule

  • MCULE-9880711257

• Ambinter

  • Amb19419243

• Mcule Make-on-demand

  • MCULE-9880711257

Activity (Go SEA)

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	1000	0.28	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)	2.51	-0.16	-21.55	1	9	0	103	424.486	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	0.12	-59.9	2	9	1	105	425.494	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Life Chemicals (Virtual)

  • F1374-2952

Activity (Go SEA)

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	1000	0.28	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)	1.63	8.72	-23.58	1	10	0	113	426.458	5	↓ MOL2 SDF SMILES Flexibase

Analogs

4938919

5165262

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK096101

• eMolecules

  • 1365625

• Molport

  • MolPort-001-510-951

• Active BioPharma

  • 1835

• Alinda

  • IBS-L0142333

And 21 More

Activity (Go SEA)

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	7500	0.28	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)	2.38	0.85	-19.35	1	8	0	90	355.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	1.13	-54.9	2	8	1	92	356.406	4	↓ MOL2 SDF SMILES Flexibase

Analogs

2147305

3138918

3138919

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AF-962/31929042

• eMolecules

  • 8211659

• Molport

  • MolPort-002-804-203

• ChemDiv

  • 1491-0585

• Labotest

  • LT00049876

And 1 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

3138918

3138919

2147303

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AF-962/31929042

• eMolecules

  • 8211659

• Molport

  • MolPort-002-804-203

• ChemDiv

  • 1491-0585

• Labotest

  • LT00049876

And 1 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Acros Organics

  • 20250

• Alfa-Aesar

  • 36733

• BioSynth

  • Q-201843

• Sigma Aldrich (Building Blocks)

  • 89870|SIGMA
  • 216836|ALDRICH

And 3 More

Activity (Go SEA)

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	10000	0.54	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)	1.97	1.43	-3.09	0	4	0	59	174.159	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1410366

• Molport

  • MolPort-001-986-804

• Asinex

  • BAS02989145

• Enamine

  • Z29992391

• Mcule

  • MCULE-4801233385

And 3 More

Activity (Go SEA)

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	1000	0.29	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)	2.40	10.04	-21.14	1	9	0	104	475.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	10.53	-60.32	2	9	1	105	476.336	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 663653

• Molport

  • MolPort-001-914-251

• Aldrich CPR

  • S19926|ALDRICH
  • R678783|ALDRICH

• Asinex

  • BAS00092441

And 5 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 663653

• Molport

  • MolPort-001-914-251

• Aldrich CPR

  • S19926|ALDRICH
  • R678783|ALDRICH

• Asinex

  • BAS00092441

And 5 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AE-848/32004034

• Vitas-M

  • STK822395

• eMolecules

  • 2049119

• Molport

  • MolPort-002-133-093

• Innovapharm

  • STT-00350518

And 5 More

Activity (Go SEA)

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	35	0.42	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)	5.65	-0.75	-7.55	1	5	0	74	440.135	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AE-848/32004034

• Vitas-M

  • STK822395

• eMolecules

  • 2049119

• Molport

  • MolPort-002-133-093

• Innovapharm

  • STT-00350518

And 5 More

Activity (Go SEA)

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	35	0.42	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)	5.65	-0.68	-7.97	1	5	0	74	440.135	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AG-690/32533021

• eMolecules

  • 1065570

• Molport

  • MolPort-001-818-003

• Asinex

  • BAS00084574

• ChemDiv

  • 1501-0950

And 3 More

Activity (Go SEA)

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	51	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)	6.50	10.88	-4.33	1	2	0	29	474.034	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AG-690/32533021

• eMolecules

  • 1065570

• Molport

  • MolPort-001-818-003

• Asinex

  • BAS00084574

• ChemDiv

  • 1501-0950

And 3 More

Activity (Go SEA)

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	51	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)	6.50	10.92	-4.73	1	2	0	29	474.034	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-001-916-858

• Asinex

  • BAS00158463

• Chembo Pharma

  • KB-74949

• TimTec

  • ST51201703

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-001-916-858

• Asinex

  • BAS00158463

• Chembo Pharma

  • KB-74949

• TimTec

  • ST51201703

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • M259

• BioSynth

  • Q-100252

• BOC Sciences BB

  • 2050-87-5

• Boerchem Pharmatech BB

  • BC216501

• Cayman Chemical

  • 10012577

And 8 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	490	0.98	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)	3.13	9.09	-2.27	0	0	0	0	178.347	6	↓ MOL2 SDF SMILES Flexibase

Analogs

2163483

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL196772

• Vitas-M BB

  • BBL019002

• Molport

  • MolPort-000-933-428

• Angene Building Blocks

  • AGN-PC-0JKDK8

• Anward

  • ANW-26104

And 23 More

Activity (Go SEA)

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	1	0.97	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)	2.62	3.87	-6.09	0	2	0	48	188.617	1	↓ MOL2 SDF SMILES Flexibase

Analogs

9227019

13161992

13161993

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • NEW0065122

• Cayman Chemical

  • 10010501

• Element Store BB

  • b2star-162520-00-5

• Sigma Aldrich (Building Blocks)

  • SML1166|SIGMA
  • F8175|SIGMA

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ICMT-2-E	Isoprenylcysteine Carboxyl Methyltransferase (cluster #2 Of 2), Eukaryotic	Eukaryotes	2800	0.31	Binding ≤ 10μM
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	5000	0.30	Functional ≤ 10μM
Z80130-1-O	EJ (Bladder Carcinoma Cells) (cluster #1 Of 2), Other	Other	7500	0.29	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)	7.26	15.85	-52.19	0	2	-1	40	357.539	10	↓ MOL2 SDF SMILES Flexibase

Analogs

5762254

15147910

15147913

Draw Identity 99% 90% 80% 70%

Vendors

• Element Store BB

  • b2star-6754-20-7

• Sequoia Research Products

  • 6754-20-7

• Specs Natural Products

  • AK-025/40890511

• Tetrahedron Building Blocks

  • TS56539

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-3-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	59	0.60	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)	3.96	7.94	-12.54	0	2	0	34	234.339	2	↓ MOL2 SDF SMILES Flexibase

Analogs

2582758

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 489381

• Molport

  • MolPort-001-791-894

• Angene Building Blocks

  • AGN-PC-0JK9IO

• Anward

  • ANW-30877

• APIChem

  • AC-2688

And 29 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	4000	0.69	Binding ≤ 10μM
TRPA1-1-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	7000	0.66	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)	3.82	4.3	-3.43	1	1	0	20	150.221	1	↓ MOL2 SDF SMILES Flexibase

Analogs

5688529

5688577

5782381

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK397445

• Vitas-M BB

  • BBL011604

• eMolecules

  • 484465

• Molport

  • MolPort-001-791-636

• Acros Organics

  • 15033

And 40 More

Activity (Go SEA)

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	6000	0.66	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)	3.34	4.34	-3.43	1	1	0	20	150.221	1	↓ MOL2 SDF SMILES Flexibase

Analogs

1531088

32163213

Draw Identity 99% 90% 80% 70%

Vendors

• Alfa-Aesar

  • L11106

• Angene Building Blocks

  • AGN-PC-0JKCZ7

• Anward

  • ANW-24581

• BOC Sciences BB

  • 2179-57-9

• FineTech

  • FT-0624594

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	7550	0.90	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)	2.63	7.01	-2.24	0	0	0	0	146.28	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AZEPINE

  • AZ0001-0587

• Molport BB

  • MolPort-003-983-482

• Princeton BioMolecular Research

  • OSSL_790066

• Sigma Aldrich (Building Blocks)

  • SML0355|SIGMA

• Synchem UG and Co KG

  • bc417

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.32	Binding ≤ 10μM
TRPV1-2-E	Vanilloid Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	34	0.40	Binding ≤ 10μM
TRPA1-2-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	4500	0.29	Functional ≤ 10μM
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	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)	4.72	9.65	-12.18	1	5	0	48	372.9	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • API0008264

• Oakwood Chemical

  • M01901

• Sigma Aldrich (Building Blocks)

  • I1279|SIGMA

• Tetrahedron Building Blocks

  • TS25264

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-3-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	2580	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)	3.21	8.77	-10.31	0	2	0	34	232.323	2	↓ MOL2 SDF SMILES Flexibase