ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066663

Zinc Item 66066663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9R)-15-benzoyloxy-9-methyl-11-oxo-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-13-yl] [(9R)-15-benzoyloxy-9-methyl-11-…

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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)	8.45	18.85	-13.58	0	6	0	79	486.564	6	↓ MOL2 SDF SMILES Flexibase

66073713

Zinc Item 66073713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-methyl-13,15-dipropoxy-10-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (9R)-9-methyl-13,15-dipropoxy-10…

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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)	6.71	12.78	-5.85	0	4	0	45	362.51	6	↓ MOL2 SDF SMILES Flexibase

66074144

Zinc Item 66074144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9R)-9-methyl-11-oxo-13-(p-tolylsulfonyloxy)-10-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-15-yl] [(9R)-9-methyl-11-oxo-13-(p-toly…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	6510	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCR_RAT	P22199	Mineralocorticoid Receptor, Rat	6510	0.18	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)	7.67	13.71	-15.1	0	8	0	113	586.728	6	↓ MOL2 SDF SMILES Flexibase

66074329

Zinc Item 66074329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-13-hydroxy-9-methyl-15-propoxy-10-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (9R)-13-hydroxy-9-methyl-15-prop…

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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)	5.76	9.03	-5.18	1	4	0	56	320.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	10.07	-43.84	0	4	-1	59	319.421	3	↓ MOL2 SDF SMILES Flexibase

66074330

Zinc Item 66074330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-15-allyloxy-13-hydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (9R)-15-allyloxy-13-hydroxy-9-me…

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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)	5.53	9.11	-6.64	1	4	0	56	318.413	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.53	10.11	-52.49	0	4	-1	59	317.405	3	↓ MOL2 SDF SMILES Flexibase

66074331

Zinc Item 66074331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-13,15-diallyloxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (9R)-13,15-diallyloxy-9-methyl-1…

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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)	6.24	12.63	-8.19	0	4	0	45	358.478	6	↓ MOL2 SDF SMILES Flexibase

66074332

Zinc Item 66074332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-15-benzyloxy-13-hydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (9R)-15-benzyloxy-13-hydroxy-9-m…

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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)	6.48	11.58	-7.59	1	4	0	56	368.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.48	12.58	-54	0	4	-1	59	367.465	3	↓ MOL2 SDF SMILES Flexibase

66074333

Zinc Item 66074333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-13,15-dibenzyloxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (9R)-13,15-dibenzyloxy-9-methyl-…

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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)	8.13	17.57	-10.17	0	4	0	45	458.598	6	↓ MOL2 SDF SMILES Flexibase

66074443

Zinc Item 66074443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (13-acetoxy-11-oxo-10-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-15-yl) (13-acetoxy-11-oxo-10-oxabicyclo…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1110	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCR_RAT	P22199	Mineralocorticoid Receptor, Rat	1110	0.33	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)	3.58	12.1	-15.11	0	6	0	79	348.395	4	↓ MOL2 SDF SMILES Flexibase

66074504

Zinc Item 66074504

Analogs

32222038

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-13,15-dimethoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one (9R)-13,15-dimethoxy-9-methyl-10…

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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)	4.95	9.62	-8.51	0	4	0	45	306.402	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466446
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 = 466446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466446&filter.purchasability=annotated

Embed Link to Results

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