ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13796856

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRGR_HUMAN	P06401	Progesterone Receptor, Human	5.3	0.39	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	5.3	0.39	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	9.8	0.37	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)	6.54	11.55	-7.8	1	3	0	38	417.936	1	↓ MOL2 SDF SMILES Flexibase

13796859

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRGR_HUMAN	P06401	Progesterone Receptor, Human	5.3	0.39	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	5.3	0.39	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	9.8	0.37	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)	6.54	12.16	-7.91	1	3	0	38	417.936	1	↓ MOL2 SDF SMILES Flexibase

13796862

Analogs

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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	1075	0.30	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	909	0.30	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	29	0.38	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	909	0.30	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	28.6	0.38	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1075	0.30	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	909	0.30	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	28.6	0.38	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	35	0.37	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)	5.21	10.86	-8.07	1	3	0	38	369.464	1	↓ MOL2 SDF SMILES Flexibase

13796865

Analogs

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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	732	0.31	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	249	0.33	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	732	0.31	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	249	0.33	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	6.6	0.41	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	732	0.31	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	249	0.33	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	6.6	0.41	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	10	0.40	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)	5.21	10.81	-9.31	1	3	0	38	369.464	1	↓ MOL2 SDF SMILES Flexibase

13796868

Analogs

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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	620	0.30	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	193	0.32	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	620	0.30	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	193	0.32	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	2.6	0.41	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	620	0.30	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	193	0.32	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	2.6	0.41	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	14.8	0.38	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)	5.35	10.89	-9.85	1	3	0	38	387.454	1	↓ MOL2 SDF SMILES Flexibase

13796873

Analogs

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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	807	0.27	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	250	0.29	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	123	0.30	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	63	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	807	0.27	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	250	0.29	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	123	0.30	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	807	0.27	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	250	0.29	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	123	0.30	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	16	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)	6.08	11.89	-8.06	1	3	0	38	437.461	2	↓ MOL2 SDF SMILES Flexibase

13796876

Analogs

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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	1091	0.26	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	257	0.29	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	17	0.34	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	37	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	257	0.29	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	16.6	0.34	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1091	0.26	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	257	0.29	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	16.6	0.34	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	14	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)	6.08	11.82	-9.57	1	3	0	38	437.461	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228058
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 = 228058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "228058"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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