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

56526

Analogs

40164019
40164021

Draw Identity 99% 90% 80% 70%

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And 17 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	744	0.48	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2960	0.43	Binding ≤ 10μM
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	7660	0.40	Binding ≤ 10μM
NMD3A-6-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #6 Of 6), Eukaryotic	Eukaryotes	7800	0.40	Binding ≤ 10μM
NMD3B-6-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #6 Of 6), Eukaryotic	Eukaryotes	7800	0.40	Binding ≤ 10μM
NMDE1-5-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	7800	0.40	Binding ≤ 10μM
NMDE2-5-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic	Eukaryotes	7800	0.40	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.40	Binding ≤ 10μM
NMDE4-6-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #6 Of 6), Eukaryotic	Eukaryotes	7800	0.40	Binding ≤ 10μM
NMDZ1-6-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	7800	0.40	Binding ≤ 10μM
OPRD-3-E	Delta Opioid Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	3950	0.42	Binding ≤ 10μM
OPRK-2-E	Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	3950	0.42	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3950	0.42	Binding ≤ 10μM
SGMR1-4-E	Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	89	0.55	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	9210	0.39	Functional ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	2000	0.44	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	70	0.56	Binding ≤ 10μM
Z104302-7-O	Glutamate NMDA Receptor (cluster #7 Of 7), Other	Other	9120	0.39	Binding ≤ 10μM
Z50512-3-O	Cavia Porcellus (cluster #3 Of 7), Other	Other	6900	0.40	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	8.4	-25.53	4	3	1	50	240.33	4	↓ MOL2 SDF SMILES Flexibase

33882

Analogs

6091848
36489899

Draw Identity 99% 90% 80% 70%

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And 67 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2B-4-E	Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.64	Binding ≤ 10μM
D4A3N4-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	1.04	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	1.02	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5340	0.67	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5340	0.67	Binding ≤ 10μM
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	7100	0.66	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	9100	0.64	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
OPRK-2-E	Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	1.04	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	6400	0.66	Binding ≤ 10μM
SGMR1-4-E	Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
ARP19-1-E	Cyclic AMP Phosphoprotein (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Functional ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.95	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	1.06	Functional ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	1.11	Functional ≤ 10μM
DRD2-3-E	Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic	Eukaryotes	843	0.77	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	29	0.96	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.64	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1700	0.73	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	76	0.91	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	10000	0.64	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5268	0.67	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)	-0.05	-1.62	-50.24	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase

1687322

Analogs

2165811

Draw Identity 99% 90% 80% 70%

Popular Name: Dibenzyl ether Dibenzyl ether

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-3-E	Delta Opioid Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.80	Binding ≤ 10μM
OPRK-2-E	Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	3	0.80	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.80	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)	3.49	8.23	-4.64	0	1	0	9	198.265	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = OPRK-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 'OPRK-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=OPRK-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": "OPRK-2-E",        
        "target.type": "B10"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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