ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

101221

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	1170	0.49	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)	3.22	5.93	-7.06	0	3	0	37	271.769	6	↓ MOL2 SDF SMILES Flexibase

834057

Analogs

37053130
37055373

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	1380	0.41	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)	4.27	7.52	-8.53	0	3	0	37	352.253	2	↓ MOL2 SDF SMILES Flexibase

149851

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	1000	0.44	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)	2.15	5.41	-11.96	0	5	0	64	321.807	4	↓ MOL2 SDF SMILES Flexibase

29183

Analogs

36743039
37053191

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	300	0.48	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)	4.00	7.09	-8.13	0	3	0	37	295.791	4	↓ MOL2 SDF SMILES Flexibase

122596

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	910	0.50	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)	-0.57	4.04	-47.83	0	5	-1	78	254.287	3	↓ MOL2 SDF SMILES Flexibase

101795

Analogs

33871353
37054908
37055080

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	360	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)	3.47	6.03	-7.5	0	3	0	37	318.236	2	↓ MOL2 SDF SMILES Flexibase

154347

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	313	0.46	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)	2.12	5.4	-46.47	2	4	1	54	315.846	4	↓ MOL2 SDF SMILES Flexibase

1389040

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	730	0.41	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)	3.83	6.38	-8.69	0	4	0	47	323.801	2	↓ MOL2 SDF SMILES Flexibase

Analogs

85733

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Popular Name: Baclofen Baclofen

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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	50	0.73	Binding ≤ 10μM
GABR1-1-E	GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.75	Binding ≤ 10μM
GABR1-1-E	GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.72	Binding ≤ 10μM
GABR2-1-E	GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.75	Binding ≤ 10μM
GABR2-1-E	GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.72	Binding ≤ 10μM
GBRB1-3-E	GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	330	0.65	Binding ≤ 10μM
GBRB2-4-E	GABA Receptor Beta-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	330	0.65	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	330	0.65	Binding ≤ 10μM
Z104301-5-O	GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other	Other	30	0.75	Binding ≤ 10μM
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	6400	0.52	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	330	0.65	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	1800	0.57	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)	-0.42	4.81	-48.33	3	3	0	68	213.664	4	↓ MOL2 SDF SMILES Flexibase

85733

Analogs

61

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Popular Name: Baclofen Baclofen

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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	50	0.73	Binding ≤ 10μM
GABR1-1-E	GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.72	Binding ≤ 10μM
GABR1-1-E	GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1770	0.58	Binding ≤ 10μM
GABR2-1-E	GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.72	Binding ≤ 10μM
GABR2-1-E	GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1770	0.58	Binding ≤ 10μM
Z104301-5-O	GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other	Other	30	0.75	Binding ≤ 10μM
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	6400	0.52	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	1800	0.57	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)	-0.42	4.85	-63	3	3	0	68	213.664	4	↓ MOL2 SDF SMILES Flexibase

608296

Analogs

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Popular Name: Daltroban Daltroban

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	62	0.44	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	63	0.44	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.45	Functional ≤ 10μM
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	500	0.38	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	640	0.38	Functional ≤ 10μM
Z50592-6-O	Oryctolagus Cuniculus (cluster #6 Of 8), Other	Other	120	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	7.16	-51.57	1	5	-1	86	352.819	7	↓ MOL2 SDF SMILES Flexibase

3995738

Analogs

3995739

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Popular Name: ZM226600 ZM226600

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
ABCC9-1-E	Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
IRK8-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
ABCC9-1-E	Sulfonylurea Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
IRK8-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	470	0.35	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)	2.69	2.76	-14.78	2	5	0	83	373.352	5	↓ MOL2 SDF SMILES Flexibase

3995739

Analogs

3995738

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Popular Name: ZM226600 ZM226600

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
ABCC9-1-E	Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
IRK8-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Binding ≤ 10μM
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
ABCC9-1-E	Sulfonylurea Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
IRK8-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.35	Functional ≤ 10μM
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	470	0.35	Functional ≤ 10μM
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	1000	0.34	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)	2.69	2.76	-14.69	2	5	0	83	373.352	5	↓ MOL2 SDF SMILES Flexibase

141851

Analogs

8850

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	8210	0.36	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)	3.81	7.01	-10.13	0	3	0	37	327.858	3	↓ MOL2 SDF SMILES Flexibase

3048647

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	310	0.46	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)	4.27	7.74	-7.9	0	3	0	37	307.802	5	↓ MOL2 SDF SMILES Flexibase

144770

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-6-O	Cavia Porcellus (cluster #6 Of 7), Other	Other	1330	0.46	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)	2.50	5.28	-33.31	1	4	1	51	305.832	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.37	-7.78	0	4	0	50	304.824	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50512-6-O
target.type = F10
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 'Z50512-6-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50512-6-O&target.type=F10&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": "Z50512-6-O",        
        "target.type": "F10"        

    });
</script>