ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36330607

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	4	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	4.1	0.36	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	4.1	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)	4.18	9.83	-15.8	2	7	0	88	453.583	6	↓ MOL2 SDF SMILES Flexibase

36330621

Analogs

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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	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.8	0.37	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.8	0.37	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)	3.82	10.73	-22.87	2	7	0	88	453.583	6	↓ MOL2 SDF SMILES Flexibase

36330658

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	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.5	0.37	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1.5	0.37	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)	4.21	9.89	-18.46	2	7	0	88	453.583	6	↓ MOL2 SDF SMILES Flexibase

36330664

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	400	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	400	0.28	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	400	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)	3.56	10.66	-73.62	2	7	-1	102	438.548	5	↓ MOL2 SDF SMILES Flexibase

36330674

Analogs

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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	43	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	43	0.32	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	43	0.32	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)	3.92	9.75	-53.02	2	7	-1	102	438.548	5	↓ MOL2 SDF SMILES Flexibase

36330677

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	12	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	11.8	0.35	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	11.8	0.35	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	9.77	-55.99	2	7	-1	102	438.548	5	↓ MOL2 SDF SMILES Flexibase

36330681

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	3	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	3.2	0.41	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	3.2	0.41	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)	4.04	9.21	-16.34	2	5	0	61	395.547	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88523
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 = 88523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88523&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": "88523"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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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