ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36143318

Analogs

36143321

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1-3-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM
CA2D2-1-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM
CA2D3-2-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM
CA2D4-2-E	Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1_HUMAN	P54289	Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human	570	0.58	Binding ≤ 1μM
CA2D2_HUMAN	Q9NY47	Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human	570	0.58	Binding ≤ 1μM
CA2D3_HUMAN	Q8IZS8	Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human	570	0.58	Binding ≤ 1μM
CA2D4_HUMAN	Q7Z3S7	Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human	570	0.58	Binding ≤ 1μM
CA2D1_HUMAN	P54289	Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human	570	0.58	Binding ≤ 10μM
CA2D2_HUMAN	Q9NY47	Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human	570	0.58	Binding ≤ 10μM
CA2D3_HUMAN	Q8IZS8	Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human	570	0.58	Binding ≤ 10μM
CA2D4_HUMAN	Q7Z3S7	Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human	570	0.58	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)	0.87	1.73	-45.65	3	5	0	80	209.297	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	2.07	-58.03	4	5	1	82	210.305	4	↓ MOL2 SDF SMILES Flexibase

36143321

Analogs

36143318

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1-3-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM
CA2D2-1-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM
CA2D3-2-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM
CA2D4-2-E	Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	570	0.58	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1_HUMAN	P54289	Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human	570	0.58	Binding ≤ 1μM
CA2D2_HUMAN	Q9NY47	Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human	570	0.58	Binding ≤ 1μM
CA2D3_HUMAN	Q8IZS8	Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human	570	0.58	Binding ≤ 1μM
CA2D4_HUMAN	Q7Z3S7	Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human	570	0.58	Binding ≤ 1μM
CA2D1_HUMAN	P54289	Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human	570	0.58	Binding ≤ 10μM
CA2D2_HUMAN	Q9NY47	Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human	570	0.58	Binding ≤ 10μM
CA2D3_HUMAN	Q8IZS8	Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human	570	0.58	Binding ≤ 10μM
CA2D4_HUMAN	Q7Z3S7	Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human	570	0.58	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)	0.87	1.9	-43.63	3	5	0	80	209.297	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	2.14	-58.26	4	5	1	82	210.305	4	↓ MOL2 SDF SMILES Flexibase

62467586

Analogs

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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)	1.59	6.85	-41.51	0	6	-1	84	237.283	5	↓ MOL2 SDF SMILES Flexibase

62469085

Analogs

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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)	1.86	7.4	-38.86	0	6	-1	84	251.31	6	↓ MOL2 SDF SMILES Flexibase

62469167

Analogs

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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)	2.13	8.2	-47.14	0	6	-1	84	265.337	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68473
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 = 68473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68473&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": "68473"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results