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

31623296

Analogs

31284427

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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)	3.26	9.37	-14.1	1	7	0	99	476.541	4	↓ MOL2 SDF SMILES Flexibase

36159633

Analogs

36159638
36159642
59940808
59940809
59940810

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	3.2	0.38	Binding ≤ 1μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	3.2	0.38	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)	2.94	6.73	-18.59	1	5	0	73	452.588	3	↓ MOL2 SDF SMILES Flexibase

36159638

Analogs

36159642
59940808
59940809
59940810
59940811

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	3.2	0.38	Binding ≤ 1μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	3.2	0.38	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)	2.94	6.99	-14.45	1	5	0	73	452.588	3	↓ MOL2 SDF SMILES Flexibase

36159642

Analogs

59940808
59940809
59940810
59940811
36159633

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	3.2	0.38	Binding ≤ 1μM
GCR_RAT	P06536	Glucocorticoid Receptor, Rat	3.2	0.38	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)	2.94	6.38	-22.16	1	5	0	73	452.588	3	↓ MOL2 SDF SMILES Flexibase

12402852

Analogs

601318
608144
3830334

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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)	3.19	5.79	-13.74	2	6	0	93	430.541	4	↓ MOL2 SDF SMILES Flexibase

12402853

Analogs

601318
608144
3830334

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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)	3.19	5.79	-13.22	2	6	0	93	430.541	4	↓ MOL2 SDF SMILES Flexibase

12402854

Analogs

601318
608144
3830334

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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)	3.19	5.79	-13.44	2	6	0	93	430.541	4	↓ MOL2 SDF SMILES Flexibase

12402855

Analogs

601318
608144
3830334

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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)	3.19	5.92	-15.87	2	6	0	93	430.541	4	↓ MOL2 SDF SMILES Flexibase

13424954

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)	2.57	5.11	-16.71	2	6	0	93	452.494	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.86	-65.42	1	6	-1	96	451.486	2	↓ MOL2 SDF SMILES Flexibase

13424956

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)	2.57	6.11	-16.26	2	6	0	93	452.494	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.87	-57.66	1	6	-1	96	451.486	2	↓ MOL2 SDF SMILES Flexibase

13424957

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)	2.57	5.42	-19.73	2	6	0	93	452.494	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.17	-69.14	1	6	-1	96	451.486	2	↓ MOL2 SDF SMILES Flexibase

13424958

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)	2.57	6.24	-18.6	2	6	0	93	452.494	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7	-58.86	1	6	-1	96	451.486	2	↓ MOL2 SDF SMILES Flexibase

58522856

Analogs

27708321

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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)	2.74	7.34	-36.27	2	7	0	116	527.606	5	↓ MOL2 SDF SMILES Flexibase

40441817

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)	2.57	4.79	-15.57	2	6	0	93	416.514	2	↓ MOL2 SDF SMILES Flexibase

40441818

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)	2.57	4.86	-14.86	2	6	0	93	416.514	2	↓ MOL2 SDF SMILES Flexibase

40441819

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)	2.57	4.96	-15.39	2	6	0	93	416.514	2	↓ MOL2 SDF SMILES Flexibase

40441863

Analogs

38562944
38562946

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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)	3.11	7.77	-18.89	1	5	0	73	452.95	2	↓ MOL2 SDF SMILES Flexibase

40441864

Analogs

38562944
38562946

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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)	3.11	7.66	-18.22	1	5	0	73	452.95	2	↓ MOL2 SDF SMILES Flexibase

40441865

Analogs

38562944
38562946

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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)	3.11	7.74	-15.8	1	5	0	73	452.95	2	↓ MOL2 SDF SMILES Flexibase

40441866

Analogs

38562944
38562946

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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)	3.11	7.63	-14.77	1	5	0	73	452.95	2	↓ MOL2 SDF SMILES Flexibase

38601601

Analogs

3977837

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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)	2.59	4.56	-15.62	2	6	0	93	434.504	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4367
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 = 4367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4367&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": "4367"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results