ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19360739

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1-1-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
CAC1B-1-E	Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.29	Binding ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.25	Binding ≤ 10μM
CAC1I-1-E	Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	840	0.28	Binding ≤ 10μM
CACB1-1-E	Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3630	0.25	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	9480	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2410	0.26	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.30	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.26	Functional ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.26	Functional ≤ 10μM
CAC1I-1-E	Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.26	Functional ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.32	Functional ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.31	Functional ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	420	0.30	Functional ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.31	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.32	Functional ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	290	0.31	Functional ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	228	0.31	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.25	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	7300	0.24	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)	6.09	14.99	-46.52	1	2	1	8	405.512	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	14.54	-45.46	1	2	1	8	405.512	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	12.7	-5.38	0	2	0	6	404.504	6	↓ MOL2 SDF SMILES Flexibase

3782486

Analogs

607970

Draw Identity 99% 90% 80% 70%

Popular Name: Mibefradil Mibefradil

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1B-1-E	Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1340	0.23	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	860	0.24	Binding ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.23	Binding ≤ 10μM
CAC1I-1-E	Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	126	0.27	Binding ≤ 10μM
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	806	0.24	Binding ≤ 10μM
CAC1B-1-E	Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	416	0.25	Functional ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	840	0.24	Functional ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.29	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	1430	0.23	Functional ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1800	0.22	Functional ≤ 10μM
MDR3-2-E	P-glycoprotein 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7400	0.20	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	130	0.27	ADME/T ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	1	0.35	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	398	0.25	Functional ≤ 10μM
Z80107-2-O	COS-7 (Kidney Cells) (cluster #2 Of 2), Other	Other	1430	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)	5.56	14.86	-54.6	2	6	1	69	496.647	12	↓ MOL2 SDF SMILES Flexibase

19594578

Analogs

1802

Draw Identity 99% 90% 80% 70%

Popular Name: Nifedipine Nifedipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-1-E	Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2890	0.31	Binding ≤ 10μM
AA2AR-4-E	Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	8290	0.28	Binding ≤ 10μM
CAC1A-1-E	Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1B-1-E	Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.48	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.48	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1I-1-E	Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6100	0.29	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	4300	0.30	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.48	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.48	Functional ≤ 10μM
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	400	0.36	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.28	ADME/T ≤ 10μM
Z50592-1-O	Oryctolagus Cuniculus (cluster #1 Of 1), Other	Other	1	0.50	Binding ≤ 10μM
Z102306-1-O	Aorta (cluster #1 Of 6), Other	Other	20	0.43	Functional ≤ 10μM
Z102372-1-O	Aorta (cluster #1 Of 1), Other	Other	9	0.45	Functional ≤ 10μM
Z102380-2-O	Ileum (cluster #2 Of 3), Other	Other	15	0.44	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.29	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	6000	0.29	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	4	0.47	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	7	0.46	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	9	0.45	Functional ≤ 10μM
Z80051-1-O	C6-BU-1 (cluster #1 Of 1), 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)	2.32	8.22	-42.09	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.32	7.84	-40.28	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CAC1H-1-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 'CAC1H-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CAC1H-1-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": "CAC1H-1-E",        
        "target.type": "B10"        

    });
</script>

ZINC 12

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American Custom Chemicals Corp.

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American Custom Chemicals Corp.

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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