ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20000361

Analogs

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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)	2.44	4.91	-11.7	0	5	0	54	410.337	4	↓ MOL2 SDF SMILES Flexibase

56828483

Analogs

40898465

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	96	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	3.4	0.42	Binding ≤ 1μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	3.4	0.42	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)	3.85	7.56	-9.33	0	5	0	54	401.576	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	8.02	-40.53	1	5	1	55	402.584	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	9.64	-47.58	1	5	1	55	402.584	5	↓ MOL2 SDF SMILES Flexibase

56828488

Analogs

40899530

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	146	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	11.3	0.41	Binding ≤ 1μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	11.3	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)	3.29	6.77	-9.78	0	5	0	54	387.549	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	9.02	-50.82	1	5	1	55	388.557	5	↓ MOL2 SDF SMILES Flexibase

57995606

Analogs

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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)	2.27	4.31	-12.48	0	5	0	54	351.859	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	6.53	-56.97	1	5	1	55	352.867	4	↓ MOL2 SDF SMILES Flexibase

57996864

Analogs

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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)	3.53	4.94	-12.25	0	5	0	54	420.749	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	7.17	-55.14	1	5	1	55	421.757	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59886
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 = 59886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59886&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": "59886"        

    });
</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