ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539895

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.34	Binding ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.27	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	19.9526231	0.35	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.27	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.27	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.27	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	19.9526231	0.35	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.27	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.27	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)	5.60	8.19	-13.54	2	4	0	54	436.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.60	8.61	-35.84	3	4	1	56	437.457	8	↓ MOL2 SDF SMILES Flexibase

64539896

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.34	Binding ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.27	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	19.9526231	0.35	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.27	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.27	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.27	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	19.9526231	0.35	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.27	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.27	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)	5.60	8.35	-13.38	2	4	0	54	436.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.60	8.77	-35.76	3	4	1	56	437.457	8	↓ MOL2 SDF SMILES Flexibase

64548906

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.33	Binding ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.26	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.630957344	0.40	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.26	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.26	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.26	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.630957344	0.40	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.26	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.26	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)	5.65	9.33	-12.41	3	4	0	56	451.484	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	8.95	-13.87	2	4	0	54	450.476	8	↓ MOL2 SDF SMILES Flexibase

64548907

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.33	Binding ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.26	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.630957344	0.40	Binding ≤ 1μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.26	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.26	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1000	0.26	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	0.630957344	0.40	Binding ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	1000	0.26	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1000	0.26	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)	5.65	9.23	-32.41	3	4	1	56	451.484	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	8.85	-13.79	2	4	0	54	450.476	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366618
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 = 366618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366618&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": "366618"        

    });
</script>

ZINC 12

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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

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