ZINC 12

Analogs

517558

3986697

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Vendors

• eMolecules

  • 36791204
  • 978563

• Molport

  • MolPort-001-785-209
  • MolPort-019-950-252

• Chembo Pharma

  • KB-232449

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9700	0.54	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	450	0.68	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)	1.60	6.37	-33.98	1	2	1	17	177.271	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.9	-91.59	2	2	2	19	178.279	1	↓ MOL2 SDF SMILES Flexibase

Analogs

3986697

517556

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 36791204
  • 978563

• Molport

  • MolPort-001-785-209
  • MolPort-019-950-252

• Chembo Pharma

  • KB-232449

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	9700	0.54	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	450	0.68	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)	1.60	6.39	-33.93	1	2	1	17	177.271	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.68	-93	2	2	2	19	178.279	1	↓ MOL2 SDF SMILES Flexibase

Analogs

607911

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Vendors

• AK Scientific

  • W1155

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	910	0.33	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)	-1.21	8.47	-49.84	1	5	1	48	356.442	3	↓ MOL2 SDF SMILES Flexibase

Analogs

391820

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Vendors

• Molport

  • MolPort-000-006-214

• ACB Blocks

  • C5A-0011

• AK Scientific

  • 8459AB

• Alfa-Aesar

  • L10809

• Anward

  • ANW-49652

And 47 More

Activity (Go SEA)

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	17	0.99	Binding ≤ 10μM
ACHA-4-E	Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHA-4-E	Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
ACHA2-4-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	1.08	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHA5-4-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHA6-4-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	730	0.78	Binding ≤ 10μM
ACHA9-4-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	17	0.99	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.90	Binding ≤ 10μM
ACHG-1-E	Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
Q8BGP7-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	1.08	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	29	0.96	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	30	0.96	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)	0.85	3.72	-39.03	2	2	1	29	149.217	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	4	-97.03	3	2	2	31	150.225	1	↓ MOL2 SDF SMILES Flexibase

Analogs

6625653

6625661

6625878

6625882

5898

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Vendors

• Molport

  • MolPort-000-006-214

• ACB Blocks

  • C5A-0011

• AK Scientific

  • 8459AB

• Alfa-Aesar

  • L10809

• Anward

  • ANW-49652

And 47 More

Activity (Go SEA)

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	22	0.97	Binding ≤ 10μM
ACHA-4-E	Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHA-4-E	Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
ACHA2-4-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	1.08	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHA5-4-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHA6-4-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	730	0.78	Binding ≤ 10μM
ACHA9-4-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	22	0.97	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.90	Binding ≤ 10μM
ACHG-1-E	Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
Q8BGP7-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	1.08	Binding ≤ 10μM
Z104281-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other	Other	47	0.93	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	29	0.96	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	30	0.96	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	33	0.95	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)	0.85	3.63	-38.4	2	2	1	29	149.217	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	4.1	-96.72	3	2	2	31	150.225	1	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Vitas-M

  • STK503684

• Vitas-M BB

  • BBL001599

• eMolecules

  • 891388

• Molport

  • MolPort-000-000-332
  • MolPort-002-500-329

And 75 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	8511	0.79	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)	-0.31	1.53	-48.04	3	2	1	41	123.179	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	1.81	-95.44	4	2	2	42	124.187	2	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Chembo Pharma

  • KB-80821

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM
ACHP-3-E	Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic	Eukaryotes	14	0.41	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)	2.90	9.35	-41.65	2	5	1	60	362.453	4	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• eMolecules

  • 27321366

• Molport

  • MolPort-004-975-791

• AK Scientific

  • X5075
  • X5074

• Amadis Chemical

  • A847209

And 10 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	220	0.41	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	84	0.43	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	10000	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)	3.16	-1.23	-8.69	0	4	0	43	308.381	4	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Ambinter

  • Amb8484655

Activity (Go SEA)

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	47	0.93	Binding ≤ 10μM
ACHA-4-E	Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHA2-4-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHA5-4-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHA6-4-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHA9-4-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	47	0.93	Binding ≤ 10μM
ACHP-2-E	Acetylcholine-binding Protein (cluster #2 Of 3), Eukaryotic	Eukaryotes	3162	0.70	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)	0.91	1.46	-39.03	1	2	1	17	151.233	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	1.57	-88.04	2	2	2	18	152.241	3	↓ MOL2 SDF SMILES Flexibase

Analogs

1912635

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Vendors

• eMolecules

  • 30083656

• Molport

  • MolPort-023-219-197
  • MolPort-009-193-264

• Alinda

  • IBS-L0126392

• BOC Sciences BB

  • 123464-89-1

And 10 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1662	0.45	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1662	0.45	Binding ≤ 10μM
5HT3C-1-E	Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1662	0.45	Binding ≤ 10μM
5HT3D-1-E	Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1662	0.45	Binding ≤ 10μM
5HT3E-1-E	Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1662	0.45	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	27	0.59	Binding ≤ 10μM
ACHP-3-E	Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic	Eukaryotes	2089	0.44	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	154	0.53	Functional ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4541	0.42	Functional ≤ 10μM
5HT3C-1-E	Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	154	0.53	Functional ≤ 10μM
5HT3D-1-E	Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	154	0.53	Functional ≤ 10μM
5HT3E-1-E	Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	154	0.53	Functional ≤ 10μM
ACHA7-3-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	154	0.53	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	4541	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)	2.46	6.99	-40.22	2	3	1	34	265.764	2	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Molport BB

  • MolPort-003-983-567

• Ryan Scientific

  • 048-04278

• Ryan Scientific BB

  • 093-61574

• Tetrahedron Building Blocks

  • TS20681

• Tocris

  • 1367

And 2 More

Activity (Go SEA)

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	4	0.84	Binding ≤ 10μM
ACHA-4-E	Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHA2-4-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHA5-4-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHA6-4-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.83	Binding ≤ 10μM
ACHA9-4-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHE-1-E	Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHG-1-E	Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
Q8BGP7-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.85	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	7	0.82	Functional ≤ 10μM
ACHA4-2-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	120	0.69	Functional ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z104281-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	0	0.00	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	17	0.78	Binding ≤ 10μM
Z104284-1-O	Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other	Other	0	0.00	Binding ≤ 10μM
Z104285-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other	Other	0	0.00	Binding ≤ 10μM
Z104286-2-O	Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104287-3-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other	Other	700	0.62	Binding ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104289-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	0	0.00	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	8	0.81	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other	Other	50	0.73	Functional ≤ 10μM
Z104287-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other	Other	16	0.78	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	28	0.76	Functional ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other	Other	1	0.90	Functional ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other	Other	14	0.79	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	37	0.74	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	7	0.82	Functional ≤ 10μM
Z80545-3-O	TE-671 (cluster #3 Of 3), Other	Other	1260	0.59	Functional ≤ 10μM
Z81074-1-O	K177cell Line (cluster #1 Of 1), Other	Other	350	0.65	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)	1.98	4.97	-42.26	2	2	1	29	209.7	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport BB

  • MolPort-003-983-567

• Ryan Scientific

  • 048-04278

• Ryan Scientific BB

  • 093-61573

• Sigma Aldrich (Building Blocks)

  • E1145|SIGMA

• Tocris

  • 1367

And 3 More

Activity (Go SEA)

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	4	0.84	Binding ≤ 10μM
ACHA-4-E	Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHA2-4-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHA5-4-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHA6-4-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHA9-4-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.84	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHE-1-E	Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
ACHG-1-E	Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.67	Binding ≤ 10μM
Q8BGP7-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.85	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	7	0.82	Functional ≤ 10μM
ACHA4-2-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	120	0.69	Functional ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z104281-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	17	0.78	Binding ≤ 10μM
Z104284-1-O	Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other	Other	0	0.00	Binding ≤ 10μM
Z104285-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other	Other	0	0.00	Binding ≤ 10μM
Z104286-2-O	Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104287-3-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other	Other	700	0.62	Binding ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104289-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other	Other	0	0.00	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	8	0.81	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other	Other	50	0.73	Functional ≤ 10μM
Z104287-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other	Other	16	0.78	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	28	0.76	Functional ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other	Other	14	0.79	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	37	0.74	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	7	0.82	Functional ≤ 10μM
Z80545-3-O	TE-671 (cluster #3 Of 3), Other	Other	1260	0.59	Functional ≤ 10μM
Z81074-1-O	K177cell Line (cluster #1 Of 1), Other	Other	350	0.65	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)	1.98	4.48	-44.23	2	2	1	29	209.7	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 1469

• Molport BB

  • MolPort-003-958-702

• Sigma Aldrich (Building Blocks)

  • M3184|SIGMA

• ChemMol

  • 97900685

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	110	0.41	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	398	0.37	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)	1.73	14.25	-31.77	0	2	1	9	324.488	9	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-019-939-279

• Active BioPharma

  • 925

• AK Scientific

  • X7583

• American Custom Chemicals Corp.

  • BRS0000893

• Anward

  • ANW-54242

And 9 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	1500	0.39	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)	2.62	3.83	-11.69	2	7	0	86	311.725	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • 5726AC

• American Custom Chemicals Corp.

  • HCH0316456

• Anward

  • ANW-68848

• Ark Pharm Building Blocks

  • AK-59723

• BePharm Building Blocks

  • B217108

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4200	0.30	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)	3.93	5.58	-11.94	2	4	0	58	369.343	5	↓ MOL2 SDF SMILES Flexibase

Analogs

31165

37031997

37031999

37032000

37100815

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK028316

• Vitas-M BB

  • BBL004609

• eMolecules

  • 494679
  • 704143
  • 4811686

And 73 More

Activity (Go SEA)

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	2600	0.65	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	450	0.74	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	92	0.82	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)	0.45	4.46	-38.34	2	2	1	29	163.244	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	4.91	-98.5	3	2	2	31	164.252	1	↓ MOL2 SDF SMILES Flexibase

Analogs

21817193

37100815

37100816

31164

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK028316

• Vitas-M BB

  • BBL004609

• eMolecules

  • 8318573
  • 494679
  • 704143

And 99 More

Activity (Go SEA)

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	2600	0.65	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	450	0.74	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	92	0.82	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)	0.45	4.46	-38.36	2	2	1	29	163.244	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	4.91	-98.49	3	2	2	31	164.252	1	↓ MOL2 SDF SMILES Flexibase

Analogs

4365454

1798

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL146319

• Vitas-M BB

  • BBL028104

• Acros Organics

  • 18142
  • 41566

• AK Scientific

  • Y0130

And 41 More

Activity (Go SEA)

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	↓ MOL2 SDF SMILES Flexibase

Analogs

15413675

Draw Identity 99% 90% 80% 70%

Vendors

• Synchem UG and Co KG

  • tox010

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	800	0.61	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	2	0.87	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	6	0.82	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)	0.49	4.78	-35.93	3	4	1	54	211.676	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK786692

• Vitas-M BB

  • BBL012806

• eMolecules

  • 2725230
  • 26354155

• Molport

  • MolPort-002-747-983

And 30 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	2	0.72	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.72	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	290	0.54	Binding ≤ 10μM
ACHA9-4-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	290	0.54	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	2	0.72	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	2	0.72	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	2	0.72	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.72	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	720	0.51	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)	0.49	6.25	-23.71	1	7	0	86	255.665	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.49	5.84	-16.41	1	7	0	86	255.665	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	6.11	-44	0	7	-1	88	254.657	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-73550

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	6300	0.28	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6300	0.28	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	6300	0.28	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)	4.41	9.61	-9.08	2	5	0	67	388.254	5	↓ MOL2 SDF SMILES Flexibase

Analogs

3986697

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 2548

• Tocris

  • 1485

• ChemMol

  • 97901273

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHA6-4-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	69	0.72	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	34	0.75	Binding ≤ 10μM
Q8BGP7-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Subunit Alpha-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.64	ADME/T ≤ 10μM
ACHB4-2-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.64	ADME/T ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	1	0.90	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)	1.78	0.19	-34.31	1	2	1	17	189.282	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	0.31	-95.04	2	2	2	18	190.29	1	↓ MOL2 SDF SMILES Flexibase

Analogs

3986697

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 2548

• Tocris

  • 1485

• ChemMol

  • 97901273

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHA6-4-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	69	0.72	Binding ≤ 10μM
ACHB3-4-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	34	0.75	Binding ≤ 10μM
Q8BGP7-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.82	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Subunit Alpha-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.64	ADME/T ≤ 10μM
ACHB4-2-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.64	ADME/T ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	1	0.90	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)	1.78	0.18	-34.33	1	2	1	17	189.282	1	↓ MOL2 SDF SMILES Flexibase

Analogs

38482183

Draw Identity 99% 90% 80% 70%

Vendors

• Enamine Building Blocks

  • EN300-199464

• Enamine BB Make on Demand

  • BBV-41247279

• UORSY BB Make-on-demand

  • BBV-41247279

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACH10-1-E	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA-2-E	Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA5-2-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA6-2-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHA9-2-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHB-4-E	Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHB3-2-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	140	0.87	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	140	0.87	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)	0.55	0.92	-46.34	3	3	1	50	173.623	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chemstep

  • 73817

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACH10-1-E	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA-2-E	Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA5-2-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA6-2-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHA9-2-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHB-4-E	Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHB3-2-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	70	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)	1.79	4.9	-39.55	1	3	1	27	199.249	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chemstep

  • 73818

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACH10-1-E	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA-2-E	Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA5-2-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA6-2-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHA9-2-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHB-4-E	Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHB3-2-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	100	0.70	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	100	0.70	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)	1.79	4.9	-39.59	1	3	1	27	199.249	4	↓ MOL2 SDF SMILES Flexibase

Analogs

34439128

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-302233

• Chemstep

  • 73753

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACH10-1-E	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA-2-E	Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA5-2-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA6-2-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHA9-2-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHB-4-E	Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHB3-2-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	560	0.63	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	560	0.63	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)	0.81	2.95	-48.02	2	6	1	85	198.202	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	3.24	-106.65	3	6	2	86	199.21	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Enamine BB Make on Demand

  • BBV-38484103

• UORSY BB Make-on-demand

  • BBV-46405089

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACH10-1-E	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA-2-E	Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA5-2-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA6-2-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHA9-2-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHB-4-E	Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHB3-2-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.79	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	50	0.79	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)	1.91	5.05	-37.6	1	3	1	27	246.128	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	5.34	-90.07	2	3	2	28	247.136	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Anward

  • ANW-64660

• Ark Pharm Building Blocks

  • AK103591

• BePharm Building Blocks

  • B235130

• Chembo Pharma

  • KB-232510

• Tractus

  • TRA0028299

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4340	0.33	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)	3.23	6.45	-9.08	0	4	0	44	310.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	7.29	-34.14	1	4	1	45	311.405	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Anward

  • ANW-64660

• Ark Pharm Building Blocks

  • AK103591

• BePharm Building Blocks

  • B235130

• Chembo Pharma

  • KB-232510

• Tractus

  • TRA0028299

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	4340	0.33	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)	3.23	6.38	-7.47	0	4	0	44	310.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	7.21	-32.57	1	4	1	45	311.405	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 2282

• Amadis Chemical

  • A847222

• ChemFuture PharmTech

  • CFP0765

• Molport BB

  • MolPort-003-983-558

• ChemMol

  • 97901097

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	80	0.45	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	170	0.43	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)	3.40	8.58	-28.64	1	3	1	30	292.406	3	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• eMolecules

  • 20443155

• Molport

  • MolPort-005-020-666

• ChemBridge

  • 17915828

• Mcule

  • MCULE-8517971970

• Ambinter

  • Amb10986755

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-1-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	3700	0.25	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)	3.96	2.03	-41.43	1	6	1	55	438.983	7	↓ MOL2 SDF SMILES Flexibase