ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64540634

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2512	0.28	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	10000	0.25	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2511.88643	0.28	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.316227766	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)	3.67	10.3	-18.04	1	6	0	82	372.428	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	10.74	-50.32	2	6	1	83	373.436	2	↓ MOL2 SDF SMILES Flexibase

64540635

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1585	0.28	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2512	0.27	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	1584.89319	0.28	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2511.88643	0.27	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.630957344	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)	3.84	10.14	-21.42	1	6	0	82	390.418	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	10.58	-59.76	2	6	1	83	391.426	2	↓ MOL2 SDF SMILES Flexibase

64548875

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	2512	0.25	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1259	0.27	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	2511.88643	0.25	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	1258.92541	0.27	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.316227766	0.43	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)	4.89	9.7	-16.02	1	6	0	67	431.414	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	10.14	-44.85	2	6	1	69	432.422	4	↓ MOL2 SDF SMILES Flexibase

64548876

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	6310	0.23	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	794	0.27	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	6309.57344	0.23	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	794.328235	0.27	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.630957344	0.40	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)	5.00	10	-18.38	1	6	0	67	449.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	10.45	-50.73	2	6	1	69	450.412	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366976
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 = 366976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366976&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": "366976"        

    });
</script>

ZINC 12

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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