ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

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56824199

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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	8	0.38	Binding ≤ 10μM
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	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	1.7	0.41	Binding ≤ 1μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	1.7	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)	1.35	1.03	-15.08	3	7	0	104	449.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	2.76	-50.34	4	7	1	105	450.503	7	↓ MOL2 SDF SMILES Flexibase

66001147

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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)	3.00	5.36	-8.1	0	4	0	41	366.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.57	-48.89	1	4	1	42	367.388	5	↓ MOL2 SDF SMILES Flexibase

40446356

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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)	2.91	6.82	-43.49	1	4	1	42	378.287	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	4.63	-6.39	0	4	0	41	377.279	4	↓ MOL2 SDF SMILES Flexibase

40446357

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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)	3.20	7.42	-42.71	1	4	1	42	374.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	5.23	-7.77	0	4	0	41	373.316	4	↓ MOL2 SDF SMILES Flexibase

40446360

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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)	2.80	7.13	-45.5	1	4	1	42	360.297	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	4.92	-7.56	0	4	0	41	359.289	4	↓ MOL2 SDF SMILES Flexibase

40446364

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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)	2.77	6.79	-41.97	1	4	1	42	360.297	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	4.56	-8.21	0	4	0	41	359.289	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 168124
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 = 168124 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168124&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": "168124"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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