ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066171

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.39	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	10.4	0.39	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	10.4	0.39	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	112	0.34	Functional ≤ 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)	3.68	8.97	-8.9	3	4	0	65	388.511	3	↓ MOL2 SDF SMILES Flexibase

66074239

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	1.2	0.50	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	1.2	0.50	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.9	0.51	Functional ≤ 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)	4.04	7.78	-6.93	3	3	0	48	334.463	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	8.12	-33.97	4	3	1	53	335.471	1	↓ MOL2 SDF SMILES Flexibase

66074240

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	12	0.43	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	16	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	11.7	0.43	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	11.7	0.43	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	15	0.42	Functional ≤ 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)	4.51	8.51	-6.95	3	3	0	48	348.49	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	8.89	-34.51	4	3	1	53	349.498	2	↓ MOL2 SDF SMILES Flexibase

66074241

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	319	0.34	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	319	0.34	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	319	0.34	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	105	0.36	Functional ≤ 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)	4.01	5.22	-7.69	4	5	0	81	363.461	2	↓ MOL2 SDF SMILES Flexibase

66074484

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.35	Binding ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	378	0.28	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	213	0.29	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	89	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	17	0.34	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	378	0.28	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	213	0.29	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	17	0.34	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	378	0.28	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	213	0.29	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	361	0.28	Functional ≤ 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)	7.75	9.93	-11.84	3	5	0	66	461.94	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466087
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 = 466087 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466087&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": "466087"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results