ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3826943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SIB-1508Y SIB-1508Y

Find On: PubMed — Wikipedia — Google

Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA2-4-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	3200	0.55	Binding ≤ 10μM
ACHA3-4-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	3200	0.55	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	3200	0.55	Binding ≤ 10μM
ACHB4-5-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic	Eukaryotes	3200	0.55	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.85	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.83	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.56	Functional ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.50	Functional ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	320	0.65	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	2600	0.56	Binding ≤ 10μM
Z104285-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other	Other	2000	0.57	Binding ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	10000	0.50	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	8900	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	2.59	-36.75	1	2	1	17	187.266	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	2.1	-95.72	2	2	2	18	188.274	1	↓ MOL2 SDF SMILES Flexibase

38140873

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA2-5-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	3100	0.64	Binding ≤ 10μM
ACHA3-3-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	280	0.76	Binding ≤ 10μM
ACHB2-5-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	280	0.76	Binding ≤ 10μM
ACHB4-2-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic	Eukaryotes	3100	0.64	Binding ≤ 10μM
ACHD-2-E	Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic	Eukaryotes	200	0.78	Binding ≤ 10μM
ACHA7-4-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1800	0.67	Functional ≤ 10μM
Z104288-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other	Other	3800	0.63	Binding ≤ 10μM
Z50425-6-O	Plasmodium Falciparum (cluster #6 Of 22), Other	Other	6310	0.61	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	4.59	-0.3	1	1	0	12	167.296	1	↓ MOL2 SDF SMILES Flexibase

13611494

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- CCH0012977
Chembo Pharma
- KB-80205

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	14	0.52	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	2000	0.38	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	3700	0.36	Binding ≤ 10μM
Z104290-4-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other	Other	1	0.60	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	10.13	-37.67	1	3	1	27	291.39	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	10.4	-90.88	2	3	2	28	292.398	6	↓ MOL2 SDF SMILES Flexibase

3786099

Analogs

13735584

Draw Identity 99% 90% 80% 70%

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Vendors

And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACH10-3-E	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHA-1-E	Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHA2-1-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHA3-1-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	62	0.84	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHA5-1-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHA6-1-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHA9-1-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHB2-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	62	0.84	Binding ≤ 10μM
ACHB3-1-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHB4-1-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic	Eukaryotes	56	0.85	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	53	0.85	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	4	0.98	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	8	0.94	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	380	0.75	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.27	4.98	-37.04	1	3	1	30	167.232	1	↓ MOL2 SDF SMILES Flexibase

391812

Analogs

4365454
1798

Draw Identity 99% 90% 80% 70%

Popular Name: Nicotine Nicotine

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Vendors

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 (Å²)	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

13474371

Analogs

15413675

Draw Identity 99% 90% 80% 70%

Popular Name: LS-78728 LS-78728

Find On: PubMed — Wikipedia — Google

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 (Å²)	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

13611482

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-287703
Chemstep
- 65057

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	750	0.54	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	8	0.71	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	710	0.54	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	8	0.71	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	750	0.54	Binding ≤ 10μM
Z104287-3-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other	Other	6800	0.45	Binding ≤ 10μM
Z104290-4-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other	Other	2	0.76	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	6.7	-35.99	1	3	1	27	217.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	6.97	-87.3	2	3	2	28	218.3	3	↓ MOL2 SDF SMILES Flexibase

4474604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Imidacloprid Imidacloprid

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Vendors

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 (Å²)	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

1599730

Analogs

6528452

Draw Identity 99% 90% 80% 70%

Popular Name: Cytisine Cytisine

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Vendors

And 46 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA-1-E	Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	250	0.66	Binding ≤ 10μM
ACHA2-1-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.82	Binding ≤ 10μM
ACHA3-1-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	144	0.68	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	900	0.60	Binding ≤ 10μM
ACHA7-5-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	5820	0.52	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	250	0.66	Binding ≤ 10μM
ACHB2-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2700	0.56	Binding ≤ 10μM
ACHB4-1-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic	Eukaryotes	900	0.60	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	250	0.66	Binding ≤ 10μM
ACHG-1-E	Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	250	0.66	Binding ≤ 10μM
Z104281-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other	Other	37	0.74	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	250	0.66	Binding ≤ 10μM
Z104283-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other	Other	3	0.85	Binding ≤ 10μM
Z104284-1-O	Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other	Other	5	0.83	Binding ≤ 10μM
Z104286-2-O	Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other	Other	1	0.90	Binding ≤ 10μM
Z104287-3-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other	Other	217	0.67	Binding ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	840	0.61	Binding ≤ 10μM
Z104289-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other	Other	2	0.87	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	69	0.72	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	11	0.80	Functional ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z104287-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other	Other	25	0.76	Functional ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other	Other	9	0.80	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	60	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.27	4.62	-47.94	2	3	1	39	191.254	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.69	14.27	-20.96	0	4	0	57	378.468	4	↓ MOL2 SDF SMILES Flexibase

7013

Analogs

2507596

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-309473

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	7	0.71	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACHA7-6-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	2790	0.49	Binding ≤ 10μM
ACHB2-5-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	7	0.71	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.70	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	0	0.00	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	6.25	-41.45	2	2	1	29	235.738	1	↓ MOL2 SDF SMILES Flexibase

2507596

Analogs

7013

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-309473

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	7	0.71	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACHA7-6-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	2760	0.49	Binding ≤ 10μM
ACHA7-6-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	2790	0.49	Binding ≤ 10μM
ACHB2-5-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	7	0.71	Binding ≤ 10μM
ACHB4-2-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic	Eukaryotes	1	0.79	Binding ≤ 10μM
ACHD-1-E	Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.70	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	0	0.00	Binding ≤ 10μM
Z104287-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 3), Other	Other	7	0.71	Binding ≤ 10μM
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	0	0.00	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	6.18	-40.51	2	2	1	29	235.738	1	↓ MOL2 SDF SMILES Flexibase

967913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-22336 LS-22336

Find On: PubMed — Wikipedia — Google

Vendors

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 (Å²)	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

2565794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-22336 LS-22336

Find On: PubMed — Wikipedia — Google

Vendors

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 (Å²)	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

3805141

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-270516

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA2-2-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	320	0.65	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	8	0.81	Binding ≤ 10μM
ACHA4-3-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	220	0.67	Binding ≤ 10μM
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	1530	0.58	Binding ≤ 10μM
ACHB2-2-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic	Eukaryotes	8	0.81	Binding ≤ 10μM
ACHB4-3-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic	Eukaryotes	320	0.65	Binding ≤ 10μM
ACHD-3-E	Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
Z104283-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other	Other	750	0.61	Binding ≤ 10μM
Z104287-3-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other	Other	1400	0.59	Binding ≤ 10μM
Z104290-4-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other	Other	0	0.00	Binding ≤ 10μM
Z104290-4-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other	Other	2	0.87	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other	Other	750	0.61	Functional ≤ 10μM
Z81074-1-O	K177cell Line (cluster #1 Of 1), Other	Other	750	0.61	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	0.08	-37.62	1	3	1	26	193.27	3	↓ MOL2 SDF SMILES Flexibase

20228

Analogs

57206

Draw Identity 99% 90% 80% 70%

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Vendors

And 49 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA3-3-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	1000	0.53	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	1000	0.53	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6970	0.45	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	945	0.53	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
ACHB2-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
ACHB4-1-E	Neuronal Acetylcholine Receptor Protein Beta-4 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
ITA5-1-E	Fibronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	1800	0.50	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	7900	0.45	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	1800	0.50	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	900	0.53	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	7	-38.47	2	2	1	34	240.754	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	5.84	-6.53	1	2	0	29	239.746	4	↓ MOL2 SDF SMILES Flexibase

57206

Analogs

20228

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 49 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA3-3-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	1000	0.53	Binding ≤ 10μM
ACHB2-4-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	1000	0.53	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6970	0.45	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	945	0.53	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
ACHB2-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
ACHB4-1-E	Neuronal Acetylcholine Receptor Protein Beta-4 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
ITA5-1-E	Fibronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.50	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	1800	0.50	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	7900	0.45	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	1800	0.50	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	900	0.53	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	7	-38.52	2	2	1	34	240.754	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	5.94	-8.03	1	2	0	29	239.746	4	↓ MOL2 SDF SMILES Flexibase

3941518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- R701105

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.58	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
ACHA3-2-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	3600	0.36	Functional ≤ 10μM
ACHB2-1-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.36	Functional ≤ 10μM
ACHB4-1-E	Neuronal Acetylcholine Receptor Protein Beta-4 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.36	Functional ≤ 10μM
ITA5-1-E	Fibronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.36	Functional ≤ 10μM
Z104283-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 2), Other	Other	9800	0.33	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	2.69	-32.46	1	3	1	30	308.829	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ACHB2_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ACHB2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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