ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35367661

Zinc Item 35367661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-amino-3-pyridyl)piperazin-1-yl]-phenyl-methanone [4-(6-amino-3-pyridyl)piperazin-…

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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)	1.25	5.86	-37.95	3	5	1	64	283.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.38	-11.8	2	5	0	62	282.347	2	↓ MOL2 SDF SMILES Flexibase

53312915

Zinc Item 53312915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methylsulfonyl-2-[(1S)-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-[4-[6-(trifluoromethyl)-3-pyridyl] [5-methylsulfonyl-2-[(1S)-2,2,2-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	80	0.28	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	80	0.28	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)	3.08	6.86	-22.07	0	7	0	80	525.471	7	↓ MOL2 SDF SMILES Flexibase

53312918

Zinc Item 53312918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methylsulfonyl-2-[(1R)-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-[4-[6-(trifluoromethyl)-3-pyridyl] [5-methylsulfonyl-2-[(1R)-2,2,2-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	80	0.28	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	80	0.28	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)	3.08	6.99	-21.73	0	7	0	80	525.471	7	↓ MOL2 SDF SMILES Flexibase

19994386

Zinc Item 19994386

Analogs

32004612
32005587

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-nitro-3-pyridyl)piperazin-1-yl]-(o-tolyl)methanone [4-(6-nitro-3-pyridyl)piperazin-…

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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)	2.12	7.91	-16.63	0	7	0	82	326.356	3	↓ MOL2 SDF SMILES Flexibase

19994392

Zinc Item 19994392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-nitro-3-pyridyl)piperazin-1-yl]-(p-tolyl)methanone [4-(6-nitro-3-pyridyl)piperazin-…

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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)	2.17	7.93	-17.22	0	7	0	82	326.356	3	↓ MOL2 SDF SMILES Flexibase

19994395

Zinc Item 19994395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (2-fluorophenyl)-[4-(6-nitro-3-p…

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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)	1.84	7.31	-20.22	0	7	0	82	330.319	3	↓ MOL2 SDF SMILES Flexibase

19994398

Zinc Item 19994398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (3-fluorophenyl)-[4-(6-nitro-3-p…

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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)	1.86	7.35	-19.46	0	7	0	82	330.319	3	↓ MOL2 SDF SMILES Flexibase

19994401

Zinc Item 19994401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (4-fluorophenyl)-[4-(6-nitro-3-p…

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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)	1.89	7.27	-16.79	0	7	0	82	330.319	3	↓ MOL2 SDF SMILES Flexibase

19994415

Zinc Item 19994415

Analogs

25152563

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (3-methoxyphenyl)-[4-(6-nitro-3-…

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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)	1.76	6.59	-18.86	0	8	0	91	342.355	4	↓ MOL2 SDF SMILES Flexibase

19994418

Zinc Item 19994418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (4-methoxyphenyl)-[4-(6-nitro-3-…

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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)	1.78	6.54	-17.93	0	8	0	91	342.355	4	↓ MOL2 SDF SMILES Flexibase

19994421

Zinc Item 19994421

Analogs

25152563

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethoxyphenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (3,5-dimethoxyphenyl)-[4-(6-nitr…

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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)	1.76	5.85	-18.94	0	9	0	101	372.381	5	↓ MOL2 SDF SMILES Flexibase

19994424

Zinc Item 19994424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (3,4-dichlorophenyl)-[4-(6-nitro…

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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)	3.01	8.17	-17.9	0	7	0	82	381.219	3	↓ MOL2 SDF SMILES Flexibase

19994530

Zinc Item 19994530

Analogs

32005492

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (4-chlorophenyl)-[4-(6-nitro-3-p…

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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)	2.40	7.79	-16.85	0	7	0	82	346.774	3	↓ MOL2 SDF SMILES Flexibase

19994677

Zinc Item 19994677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-nitrophenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (4-nitrophenyl)-[4-(6-nitro-3-py…

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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)	1.68	7.92	-20.48	0	10	0	128	357.326	4	↓ MOL2 SDF SMILES Flexibase

19994684

Zinc Item 19994684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone (3,4-difluorophenyl)-[4-(6-nitro…

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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)	1.98	7.33	-19.46	0	7	0	82	348.309	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15847
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 = 15847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15847&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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