ZINC 12

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)	3.15	12.3	-53.63	4	10	-1	152	642.821	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	13.15	-64.16	5	10	0	153	643.829	15	↓ MOL2 SDF SMILES Flexibase

36330701

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-3-E	Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	15	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	15	0.23	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	15	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)	3.15	11.68	-56.11	4	10	-1	152	642.821	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	12.43	-66.84	5	10	0	153	643.829	15	↓ MOL2 SDF SMILES Flexibase

36330705

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-3-E	Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	15	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	15	0.23	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	15	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)	3.15	12.31	-53.67	4	10	-1	152	642.821	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	13.21	-63.74	5	10	0	153	643.829	15	↓ MOL2 SDF SMILES Flexibase

36330708

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES-3-E	Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	15	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HYES_HUMAN	P34913	Epoxide Hydratase, Human	15	0.23	Binding ≤ 1μM
HYES_HUMAN	P34913	Epoxide Hydratase, Human	15	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)	3.15	11.67	-55.73	4	10	-1	152	642.821	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	12.59	-62.76	5	10	0	153	643.829	15	↓ MOL2 SDF SMILES Flexibase

49544632

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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)	2.04	3.02	-13.26	2	8	0	103	440.813	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.41	6.3	-10.35	2	8	0	100	440.813	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.85	-36.72	1	8	-1	106	439.805	6	↓ MOL2 SDF SMILES Flexibase

49544634

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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)	2.04	3	-13.26	2	8	0	103	440.813	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.41	6.27	-10.35	2	8	0	100	440.813	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.82	-36.64	1	8	-1	106	439.805	6	↓ MOL2 SDF SMILES Flexibase

49544635

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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)	2.04	3.28	-11.87	2	8	0	103	440.813	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.41	6.56	-9.48	2	8	0	100	440.813	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.11	-36.32	1	8	-1	106	439.805	6	↓ MOL2 SDF SMILES Flexibase

49544637

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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)	2.41	6.53	-9.46	2	8	0	100	440.813	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.08	-36.27	1	8	-1	106	439.805	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.48	-41.34	3	8	1	101	441.821	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88611
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 = 88611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88611&filter.purchasability=annotated

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<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": "88611"        

    });
</script>

ZINC 12

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Parameters Provided:

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