ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36330600

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	150	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_MOUSE	P34914	Epoxide Hydratase, Mouse	150	0.33	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1000	0.29	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1000	0.29	Binding ≤ 10μM
HYES_MOUSE	P34914	Epoxide Hydratase, Mouse	150	0.33	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)	1.89	9.05	-60.16	3	7	-1	110	402.515	11	↓ MOL2 SDF SMILES Flexibase

36330715

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	260	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	260	0.27	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	260	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)	1.33	8.39	-54.49	4	9	-1	139	473.594	13	↓ MOL2 SDF SMILES Flexibase

36330718

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	2100	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	2100	0.20	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)	0.39	8.15	-72.61	9	12	0	203	559.712	18	↓ MOL2 SDF SMILES Flexibase

36330721

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	1500	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1500	0.25	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)	1.54	7.57	-55.07	4	9	-1	139	459.567	13	↓ MOL2 SDF SMILES Flexibase

36330726

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	130	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	130	0.26	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	130	0.26	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)	2.61	10.07	-57.24	4	9	-1	139	515.675	15	↓ MOL2 SDF SMILES Flexibase

36330729

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	130	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	130	0.26	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	130	0.26	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)	2.61	9.85	-57.78	4	9	-1	139	515.675	15	↓ MOL2 SDF SMILES Flexibase

36330732

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	880	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	880	0.23	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	880	0.23	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)	2.64	10.25	-57.24	4	9	-1	139	515.675	15	↓ MOL2 SDF SMILES Flexibase

36330735

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	870	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	870	0.23	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	870	0.23	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)	1.78	10.14	-56.55	4	9	-1	139	533.715	16	↓ MOL2 SDF SMILES Flexibase

36330743

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	2400	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	2400	0.22	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)	0.35	4.7	-59.95	5	10	-1	160	489.593	14	↓ MOL2 SDF SMILES Flexibase

36330746

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	1300	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1300	0.23	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)	0.72	5.49	-53	5	10	-1	160	503.62	14	↓ MOL2 SDF SMILES Flexibase

36330748

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	1300	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	1300	0.23	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)	0.72	5.95	-59.16	5	10	-1	160	503.62	14	↓ MOL2 SDF SMILES Flexibase

36330754

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	100	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	100	0.27	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	100	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)	2.11	9.45	-56.67	4	9	-1	139	501.648	14	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88514
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 = 88514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88514&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": "88514"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results