ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36330609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-2-E	Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.1	0.39	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.1	0.39	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)	3.80	9.09	-14.92	2	7	0	88	439.556	5	↓ MOL2 SDF SMILES Flexibase

36330612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-2-E	Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.1	0.39	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.1	0.39	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)	3.83	9.16	-14.82	2	7	0	88	439.556	5	↓ MOL2 SDF SMILES Flexibase

36330638

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-2-E	Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	3.3	0.38	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	3.3	0.38	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)	3.57	9.04	-52.85	2	7	-1	102	424.521	4	↓ MOL2 SDF SMILES Flexibase

36330640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-2-E	Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.7	0.38	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.7	0.38	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)	3.44	9.94	-21.03	2	7	0	88	439.556	5	↓ MOL2 SDF SMILES Flexibase

36330645

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-2-E	Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.3	0.44	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.3	0.44	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)	3.65	8.48	-11.6	2	5	0	61	381.52	3	↓ MOL2 SDF SMILES Flexibase

36330683

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-2-E	Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	160	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	160	0.31	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	160	0.31	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)	3.18	9.88	-68.05	2	7	-1	102	424.521	4	↓ MOL2 SDF SMILES Flexibase

36330685

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-2-E	Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	10	0.36	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	10	0.36	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)	3.54	9.01	-51.58	2	7	-1	102	424.521	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88528
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 = 88528 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88528&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": "88528"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results