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

36159848

Analogs

36159852
36159856
36159860
34987719
34987720

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
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1310	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5_HUMAN	P22460	Voltage-gated Potassium Channel Subunit Kv1.5, Human	1310	0.22	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)	3.32	11.16	-46.03	4	6	1	90	505.658	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	10.85	-12.69	3	6	0	88	504.65	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.89	-88.77	5	6	2	91	506.666	11	↓ MOL2 SDF SMILES Flexibase

36159852

Analogs

36159856
36159860
34987719
34987720
34987722

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
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1310	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5_HUMAN	P22460	Voltage-gated Potassium Channel Subunit Kv1.5, Human	1310	0.22	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)	3.32	11.17	-47.21	4	6	1	90	505.658	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	10.87	-11.93	3	6	0	88	504.65	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.85	-99.59	5	6	2	91	506.666	11	↓ MOL2 SDF SMILES Flexibase

36159856

Analogs

36159860
34987719
34987720
34987722

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
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1310	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5_HUMAN	P22460	Voltage-gated Potassium Channel Subunit Kv1.5, Human	1310	0.22	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)	3.32	11.1	-46.89	4	6	1	90	505.658	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	10.8	-12.16	3	6	0	88	504.65	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.85	-99.85	5	6	2	91	506.666	11	↓ MOL2 SDF SMILES Flexibase

36159860

Analogs

34987173
34987174
34987175

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
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1310	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5_HUMAN	P22460	Voltage-gated Potassium Channel Subunit Kv1.5, Human	1310	0.22	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)	3.32	11.23	-45.52	4	6	1	90	505.658	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	10.93	-12.75	3	6	0	88	504.65	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.89	-88.61	5	6	2	91	506.666	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77598
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 = 77598 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77598&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": "77598"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

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Physical Representations

Analogs

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results