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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

14255226

Zinc Item 14255226

Analogs

14255229

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(R)-[5-dodecoxy-6-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-pyridyl]methylsulfinyl]benzoic 3-[(R)-[5-dodecoxy-6-[(E)-3-hydr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	129	0.27	Binding ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	930	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	129	0.27	Binding ≤ 1μM
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	129	0.27	Binding ≤ 10μM
Z80566	Z80566	U-937 (Histiocytic Lymphoma Cells)	930	0.23	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)	6.83	13.99	-113.1	0	7	-2	119	513.656	18	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.83	14.19	-99.92	1	7	-1	121	514.664	18	↓ MOL2 SDF SMILES Flexibase

14255229

Zinc Item 14255229

Analogs

14255226

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(S)-[5-dodecoxy-6-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-pyridyl]methylsulfinyl]benzoic 3-[(S)-[5-dodecoxy-6-[(E)-3-hydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	129	0.27	Binding ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	930	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	129	0.27	Binding ≤ 1μM
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	129	0.27	Binding ≤ 10μM
Z80566	Z80566	U-937 (Histiocytic Lymphoma Cells)	930	0.23	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)	6.83	13.99	-115.94	0	7	-2	119	513.656	18	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.83	14.19	-107.42	1	7	-1	121	514.664	18	↓ MOL2 SDF SMILES Flexibase

14255235

Zinc Item 14255235

Analogs

14255239

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(R)-[5-dodecoxy-6-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-pyridyl]methylsulfinyl]benzoic 2-[(R)-[5-dodecoxy-6-[(E)-3-hydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	478	0.25	Binding ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	1500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	478	0.25	Binding ≤ 1μM
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	478	0.25	Binding ≤ 10μM
Z80566	Z80566	U-937 (Histiocytic Lymphoma Cells)	1500	0.23	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)	6.46	15.02	-179.98	0	7	-2	119	513.656	18	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.46	15.22	-137.52	1	7	-1	121	514.664	18	↓ MOL2 SDF SMILES Flexibase

14255239

Zinc Item 14255239

Analogs

14255235

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(S)-[5-dodecoxy-6-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-pyridyl]methylsulfinyl]benzoic 2-[(S)-[5-dodecoxy-6-[(E)-3-hydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	478	0.25	Binding ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	1500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	478	0.25	Binding ≤ 1μM
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	478	0.25	Binding ≤ 10μM
Z80566	Z80566	U-937 (Histiocytic Lymphoma Cells)	1500	0.23	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)	6.46	13.85	-122.22	0	7	-2	119	513.656	18	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.46	14.05	-84.44	1	7	-1	121	514.664	18	↓ MOL2 SDF SMILES Flexibase

70094334

Zinc Item 70094334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(R)-(6-methoxy-2-pyridyl)methylsulfinyl]benzoic 2-[(R)-(6-methoxy-2-pyridyl)meth…

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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)	1.12	4.09	-44.14	0	5	-1	79	290.32	5	↓ MOL2 SDF SMILES Flexibase

70094335

Zinc Item 70094335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(S)-(6-methoxy-2-pyridyl)methylsulfinyl]benzoic 2-[(S)-(6-methoxy-2-pyridyl)meth…

Find On: PubMed — Wikipedia — Google

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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)	1.12	4.05	-45.47	0	5	-1	79	290.32	5	↓ MOL2 SDF SMILES Flexibase

70094336

Zinc Item 70094336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(R)-(6-methoxy-2-pyridyl)methylsulfinyl]benzoic 4-[(R)-(6-methoxy-2-pyridyl)meth…

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Activity (Go SEA)

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)	1.51	4.2	-64.73	0	5	-1	79	290.32	5	↓ MOL2 SDF SMILES Flexibase

70094337

Zinc Item 70094337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(S)-(6-methoxy-2-pyridyl)methylsulfinyl]benzoic 4-[(S)-(6-methoxy-2-pyridyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.51	4.2	-55.85	0	5	-1	79	290.32	5	↓ MOL2 SDF SMILES Flexibase

70094411

Zinc Item 70094411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(R)-(6-methoxy-2-pyridyl)methylsulfinyl]aniline 2-[(R)-(6-methoxy-2-pyridyl)meth…

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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)	1.03	1.6	-22.05	2	4	0	65	262.334	4	↓ MOL2 SDF SMILES Flexibase

70094412

Zinc Item 70094412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(S)-(6-methoxy-2-pyridyl)methylsulfinyl]aniline 2-[(S)-(6-methoxy-2-pyridyl)meth…

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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)	1.03	1.61	-13.1	2	4	0	65	262.334	4	↓ MOL2 SDF SMILES Flexibase

70094421

Zinc Item 70094421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(R)-(6-methoxy-2-pyridyl)methylsulfinyl]aniline 4-[(R)-(6-methoxy-2-pyridyl)meth…

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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)	0.68	1.51	-21.98	2	4	0	65	262.334	4	↓ MOL2 SDF SMILES Flexibase

70094422

Zinc Item 70094422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(S)-(6-methoxy-2-pyridyl)methylsulfinyl]aniline 4-[(S)-(6-methoxy-2-pyridyl)meth…

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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)	0.68	1.51	-13.32	2	4	0	65	262.334	4	↓ MOL2 SDF SMILES Flexibase

70094425

Zinc Item 70094425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-[(R)-(6-methoxy-2-pyridyl)methylsulfinyl]aniline 3,5-difluoro-4-[(R)-(6-methoxy-2…

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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)	0.86	1.75	-20.44	2	4	0	65	298.314	4	↓ MOL2 SDF SMILES Flexibase

70094426

Zinc Item 70094426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-[(S)-(6-methoxy-2-pyridyl)methylsulfinyl]aniline 3,5-difluoro-4-[(S)-(6-methoxy-2…

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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)	0.86	1.75	-13.12	2	4	0	65	298.314	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 242419
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 = 242419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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