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

21983255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AZIMILIDE AZIMILIDE

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5850	0.23	Binding ≤ 10μM
KCNQ1-2-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	240	0.29	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	560	0.27	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)	3.17	10.34	-42.7	1	8	1	74	458.97	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	8.01	-10.35	0	8	0	73	457.962	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	10.48	-41.64	1	8	1	74	458.97	8	↓ MOL2 SDF SMILES Flexibase

3995918

Analogs

4654913
7999092

Draw Identity 99% 90% 80% 70%

Popular Name: Chromanol 293B Chromanol 293B

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNE1-1-E	Voltage-gated Potassium Channel Beta Subunit Mink (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
KCNE1-1-E	Voltage-gated Potassium Channel Beta Subunit Mink (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.33	Binding ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.33	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)	1.44	-3.52	-15.2	1	6	0	90	324.402	3	↓ MOL2 SDF SMILES Flexibase

4654913

Analogs

7999092
3995918

Draw Identity 99% 90% 80% 70%

Popular Name: Chromanol293B Chromanol293B

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNE1-1-E	Voltage-gated Potassium Channel Beta Subunit Mink (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.33	Binding ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.33	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)	1.44	-2.81	-15.99	1	6	0	90	324.402	3	↓ MOL2 SDF SMILES Flexibase

7999092

Analogs

3995918

Draw Identity 99% 90% 80% 70%

Popular Name: CHROMANOL 293B CHROMANOL 293B

Find On: PubMed — Wikipedia — Google

Vendors

Active BioPharma
- 2194
- 215
ChemMol
- 97900127
- 97901038

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNE1-1-E	Voltage-gated Potassium Channel Beta Subunit Mink (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
KCND3-1-E	Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.37	Functional ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6200	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)	1.44	2.33	-15.46	1	6	0	91	324.402	3	↓ MOL2 SDF SMILES Flexibase

597180

Analogs

3797417
13732888
16740081

Draw Identity 99% 90% 80% 70%

Popular Name: L-365,260 L-365,260

Find On: PubMed — Wikipedia — Google

Vendors

Tractus
- TRA0012625

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCKAR-1-E	Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	150	0.32	Binding ≤ 10μM
KCND3-1-E	Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.23	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.23	Functional ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.23	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)	3.62	8.3	-16.74	2	6	0	74	398.466	3	↓ MOL2 SDF SMILES Flexibase

3797417

Analogs

13732888
16740081
597180

Draw Identity 99% 90% 80% 70%

Popular Name: L-365260 L-365260

Find On: PubMed — Wikipedia — Google

Vendors

Tocris
- 5276
Tractus
- TRA0012625

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCKAR-1-E	Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	86	0.33	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.38	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5000	0.25	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.41	Functional ≤ 10μM
KCND3-1-E	Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	214	0.31	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.25	Functional ≤ 10μM
KCNQ1-1-E	Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	214	0.31	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)	3.62	-3.45	-14.71	2	6	0	73	398.466	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = KCNQ1_CAVPO
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 'KCNQ1\\_CAVPO' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=KCNQ1_CAVPO&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', {
        "annotation.name": "KCNQ1_CAVPO"        

    });
</script>