ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539732

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104281-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other	Other	41	0.52	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	9480	0.35	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	58	0.51	Binding ≤ 10μM
Z104284-1-O	Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other	Other	559	0.44	Binding ≤ 10μM
Z104286-2-O	Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other	Other	2	0.61	Binding ≤ 10μM
Z104287-3-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other	Other	5640	0.37	Binding ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other	Other	2040	0.40	Binding ≤ 10μM
Z104289-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other	Other	17	0.54	Binding ≤ 10μM
Z104290-4-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other	Other	1	0.63	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other	Other	10	0.56	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	1350	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104286	Z104286	Neuronal Acetylcholine Receptor; Alpha2/beta2	1.7	0.61	Binding ≤ 1μM
Z104284	Z104284	Neuronal Acetylcholine Receptor; Alpha2/beta4	559	0.44	Binding ≤ 1μM
Z104281	Z104281	Neuronal Acetylcholine Receptor; Alpha3/beta2	40.6	0.52	Binding ≤ 1μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	1.2	0.62	Binding ≤ 1μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	58	0.51	Binding ≤ 1μM
Z104289	Z104289	Neuronal Acetylcholine Receptor; Alpha4/beta4	16.9	0.54	Binding ≤ 1μM
Z104282	Z104282	Acetylcholine Receptor; Alpha1/beta1/delta/gamma	9480	0.35	Binding ≤ 10μM
Z104286	Z104286	Neuronal Acetylcholine Receptor; Alpha2/beta2	1.7	0.61	Binding ≤ 10μM
Z104284	Z104284	Neuronal Acetylcholine Receptor; Alpha2/beta4	559	0.44	Binding ≤ 10μM
Z104281	Z104281	Neuronal Acetylcholine Receptor; Alpha3/beta2	40.6	0.52	Binding ≤ 10μM
Z104288	Z104288	Neuronal Acetylcholine Receptor; Alpha3/beta4	2040	0.40	Binding ≤ 10μM
Z104287	Z104287	Neuronal Acetylcholine Receptor; Alpha3/beta4	5640	0.37	Binding ≤ 10μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	58	0.51	Binding ≤ 10μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	1.2	0.62	Binding ≤ 10μM
Z104289	Z104289	Neuronal Acetylcholine Receptor; Alpha4/beta4	16.9	0.54	Binding ≤ 10μM
Z104288	Z104288	Neuronal Acetylcholine Receptor; Alpha3/beta4	1350	0.41	Functional ≤ 10μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	10	0.56	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)	3.24	5.64	-40.28	3	4	1	51	270.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	6.11	-94.17	4	4	2	52	271.364	5	↓ MOL2 SDF SMILES Flexibase

64541144

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104281-2-O	Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other	Other	953	0.38	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	2340	0.36	Binding ≤ 10μM
Z104284-1-O	Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other	Other	631	0.39	Binding ≤ 10μM
Z104286-2-O	Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other	Other	124	0.44	Binding ≤ 10μM
Z104287-3-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other	Other	9520	0.32	Binding ≤ 10μM
Z104289-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other	Other	378	0.41	Binding ≤ 10μM
Z104290-4-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other	Other	59	0.46	Binding ≤ 10μM
Z104283-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other	Other	1220	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104286	Z104286	Neuronal Acetylcholine Receptor; Alpha2/beta2	124	0.44	Binding ≤ 1μM
Z104284	Z104284	Neuronal Acetylcholine Receptor; Alpha2/beta4	631	0.39	Binding ≤ 1μM
Z104281	Z104281	Neuronal Acetylcholine Receptor; Alpha3/beta2	953	0.38	Binding ≤ 1μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	374	0.41	Binding ≤ 1μM
Z104289	Z104289	Neuronal Acetylcholine Receptor; Alpha4/beta4	378	0.41	Binding ≤ 1μM
Z104286	Z104286	Neuronal Acetylcholine Receptor; Alpha2/beta2	124	0.44	Binding ≤ 10μM
Z104284	Z104284	Neuronal Acetylcholine Receptor; Alpha2/beta4	631	0.39	Binding ≤ 10μM
Z104281	Z104281	Neuronal Acetylcholine Receptor; Alpha3/beta2	953	0.38	Binding ≤ 10μM
Z104287	Z104287	Neuronal Acetylcholine Receptor; Alpha3/beta4	9520	0.32	Binding ≤ 10μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	374	0.41	Binding ≤ 10μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	2340	0.36	Binding ≤ 10μM
Z104289	Z104289	Neuronal Acetylcholine Receptor; Alpha4/beta4	378	0.41	Binding ≤ 10μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	1220	0.38	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	8.06	-40.9	2	4	1	42	298.41	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.53	-89.78	3	4	2	43	299.418	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366503
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 366503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366503&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "366503"        

    });
</script>

ZINC 12

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Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results