ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36126742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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	8200	0.19	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	37	0.27	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	8200	0.19	Binding ≤ 10μM
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	37	0.27	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)	3.95	9.15	-60.82	3	8	1	91	514.581	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	7.81	-15.4	2	8	0	87	513.573	7	↓ MOL2 SDF SMILES Flexibase

36126763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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	880	0.21	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	880	0.21	Binding ≤ 1μM
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	5.8	0.29	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	880	0.21	Binding ≤ 10μM
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	5.8	0.29	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)	5.11	13.52	-45.31	2	8	1	79	538.672	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	11.31	-13.78	1	8	0	78	537.664	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	13.19	-41.22	2	8	1	79	538.672	8	↓ MOL2 SDF SMILES Flexibase

36126792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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	840	0.23	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	840	0.23	Binding ≤ 1μM
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	34	0.28	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	840	0.23	Binding ≤ 10μM
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	34	0.28	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)	3.84	9.07	-59.53	3	8	1	91	496.591	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	7.72	-14.69	2	8	0	87	495.583	7	↓ MOL2 SDF SMILES Flexibase

36126794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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	320	0.24	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	320	0.24	Binding ≤ 1μM
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	17	0.29	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	320	0.24	Binding ≤ 10μM
NK3R_HUMAN	P29371	Neurokinin 3 Receptor, Human	17	0.29	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)	4.43	13.67	-45.88	2	8	1	79	510.618	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	11.5	-38.95	2	8	1	79	510.618	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	11.32	-14.37	1	8	0	78	509.61	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 61978
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 = 61978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61978&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": "61978"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results