ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2022527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AC42 AC42

Find On: PubMed — Wikipedia — Google

Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	280	0.42	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AA1R-3-E	Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AA2AR-2-E	Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACES-10-E	Acetylcholinesterase (cluster #10 Of 12), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACM2-3-E	Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic	Eukaryotes	980	0.38	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	2800	0.35	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1400	0.37	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4500	0.34	Binding ≤ 10μM
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	18	0.49	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	65	0.46	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.47	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	530	0.40	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	840	0.39	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	610	0.40	Binding ≤ 10μM
HRH2-3-E	Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
HRH3-3-E	Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MC4R-1-E	Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MK14-2-E	MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NISCH-2-E	Nischarin (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NPY1R-2-E	Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NTR1-1-E	Neurotensin Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
OPRK-4-E	Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC5A7-2-E	High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	150	0.43	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	77	0.45	Binding ≤ 10μM
Z104283-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other	Other	1000	0.38	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)	5.33	2.67	-39.39	1	2	1	21	302.482	8	↓ MOL2 SDF SMILES Flexibase

1606984

Analogs

13118373

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	12	0.37	Binding ≤ 10μM
SC5A7-2-E	High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.37	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)	-4.99	10.86	-70.09	2	6	2	59	414.546	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.99	11.65	-58.01	1	6	1	62	413.538	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = SC5A7-2-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'SC5A7-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=SC5A7-2-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "SC5A7-2-E",        
        "target.type": "B10"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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