ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21536886

Analogs

6914961

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(m-tolyl)-3-(phenethylamino)pyrazin-2-one 1-(m-tolyl)-3-(phenethylamino)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)	3.44	10.22	-9.45	1	4	0	47	305.381	5	↓ MOL2 SDF SMILES Flexibase

21536892

Analogs

15732407

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(m-tolyl)pyrazin-2-one 3-[2-(3,4-dimethoxyphenyl)ethyla…

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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)	3.09	9.45	-13.49	1	6	0	65	365.433	7	↓ MOL2 SDF SMILES Flexibase

21536898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(phenethylamino)-1-(p-tolyl)pyrazin-2-one 3-(phenethylamino)-1-(p-tolyl)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)	3.25	10.22	-9.37	1	4	0	47	305.381	5	↓ MOL2 SDF SMILES Flexibase

21536904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(p-tolyl)pyrazin-2-one 3-[2-(3,4-dimethoxyphenyl)ethyla…

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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)	2.90	9.45	-13.43	1	6	0	65	365.433	7	↓ MOL2 SDF SMILES Flexibase

21536914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-fluorophenyl)pyrazin-2-one 3-[2-(3,4-dimethoxyphenyl)ethyla…

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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)	2.62	8.86	-12.9	1	6	0	65	369.396	7	↓ MOL2 SDF SMILES Flexibase

21536930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-3-(phenethylamino)pyrazin-2-one 1-(4-chlorophenyl)-3-(phenethyla…

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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)	3.48	10.08	-8.41	1	4	0	47	325.799	5	↓ MOL2 SDF SMILES Flexibase

21536948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-3-[[(2R)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-chlorophenyl)-3-[[(2R)-2-ph…

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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)	4.28	10.67	-7.95	1	4	0	47	339.826	5	↓ MOL2 SDF SMILES Flexibase

21536950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-3-[[(2S)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-chlorophenyl)-3-[[(2S)-2-ph…

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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)	4.28	10.67	-7.97	1	4	0	47	339.826	5	↓ MOL2 SDF SMILES Flexibase

21536952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-3-[[(2R)-2-phenylpropyl]amino]pyrazin-2-one 1-(3-chlorophenyl)-3-[[(2R)-2-ph…

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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)	4.47	10.67	-9.42	1	4	0	47	339.826	5	↓ MOL2 SDF SMILES Flexibase

21536954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-3-[[(2S)-2-phenylpropyl]amino]pyrazin-2-one 1-(3-chlorophenyl)-3-[[(2S)-2-ph…

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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)	4.47	10.67	-9.41	1	4	0	47	339.826	5	↓ MOL2 SDF SMILES Flexibase

21536955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-3-[[(2S)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-methoxyphenyl)-3-[[(2S)-2-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)	3.66	9.46	-9.4	1	5	0	56	335.407	6	↓ MOL2 SDF SMILES Flexibase

21536957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-3-[[(2R)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-methoxyphenyl)-3-[[(2R)-2-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)	3.66	9.46	-9.66	1	5	0	56	335.407	6	↓ MOL2 SDF SMILES Flexibase

21536958

Analogs

10273418

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)pyrazin-2-one 3-[2-(3,4-diethoxyphenyl)ethylam…

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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)	3.26	9.94	-13.72	1	7	0	75	409.486	10	↓ MOL2 SDF SMILES Flexibase

21536969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylphenyl)-3-(phenethylamino)pyrazin-2-one 1-(2,5-dimethylphenyl)-3-(phenet…

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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)	4.05	11.32	-9.51	1	4	0	47	319.408	5	↓ MOL2 SDF SMILES Flexibase

21536991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(phenethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one 3-(phenethylamino)-1-[3-(trifluo…

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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)	3.89	10.58	-9.02	1	4	0	47	359.351	6	↓ MOL2 SDF SMILES Flexibase

21537000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one 3-[2-(4-chlorophenyl)ethylamino]…

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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)	4.57	11.1	-9.44	1	4	0	47	393.796	6	↓ MOL2 SDF SMILES Flexibase

21537015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromo-3-methyl-phenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]pyrazin-2-one 1-(4-bromo-3-methyl-phenyl)-3-[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)	3.85	10.04	-12.6	1	6	0	65	444.329	7	↓ MOL2 SDF SMILES Flexibase

21537019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromo-3-methyl-phenyl)-3-[[(2R)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-bromo-3-methyl-phenyl)-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)	5.00	11.39	-7.92	1	4	0	47	398.304	5	↓ MOL2 SDF SMILES Flexibase

21537021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromo-3-methyl-phenyl)-3-[[(2S)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-bromo-3-methyl-phenyl)-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)	5.00	11.39	-7.96	1	4	0	47	398.304	5	↓ MOL2 SDF SMILES Flexibase

21537023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-4-methyl-phenyl)-3-(phenethylamino)pyrazin-2-one 1-(3-chloro-4-methyl-phenyl)-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)	4.07	10.69	-9.77	1	4	0	47	339.826	5	↓ MOL2 SDF SMILES Flexibase

21537029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-4-methyl-phenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]pyrazin-2-one 1-(3-chloro-4-methyl-phenyl)-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)	3.72	9.94	-13.88	1	6	0	65	399.878	7	↓ MOL2 SDF SMILES Flexibase

21537038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-2-methyl-phenyl)-3-(phenethylamino)pyrazin-2-one 1-(3-chloro-2-methyl-phenyl)-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)	4.05	11.13	-8.95	1	4	0	47	339.826	5	↓ MOL2 SDF SMILES Flexibase

21537042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-fluoro-4-methyl-phenyl)-3-(phenethylamino)pyrazin-2-one 1-(3-fluoro-4-methyl-phenyl)-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)	3.56	10.28	-10.53	1	4	0	47	323.371	5	↓ MOL2 SDF SMILES Flexibase

21537064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-ethoxyphenyl)pyrazin-2-one 3-[2-(3,4-dimethoxyphenyl)ethyla…

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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)	2.89	9.03	-13.72	1	7	0	75	395.459	9	↓ MOL2 SDF SMILES Flexibase

21537079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[[(2R)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-bromophenyl)-3-[[(2R)-2-phe…

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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)	4.41	10.77	-7.86	1	4	0	47	384.277	5	↓ MOL2 SDF SMILES Flexibase

21537081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[[(2S)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-bromophenyl)-3-[[(2S)-2-phe…

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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)	4.41	10.77	-7.86	1	4	0	47	384.277	5	↓ MOL2 SDF SMILES Flexibase

21537083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-difluorophenyl)-3-(phenethylamino)pyrazin-2-one 1-(3,4-difluorophenyl)-3-(phenet…

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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)	3.27	9.68	-10.41	1	4	0	47	327.334	5	↓ MOL2 SDF SMILES Flexibase

21537099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-ethoxyphenyl)pyrazin-2-one 3-[2-(3,4-dimethoxyphenyl)ethyla…

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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)	3.05	9.17	-15.76	1	7	0	75	395.459	9	↓ MOL2 SDF SMILES Flexibase

21537114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-isopropylphenyl)-3-[[(2S)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-isopropylphenyl)-3-[[(2S)-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)	5.12	12.05	-8.48	1	4	0	47	347.462	6	↓ MOL2 SDF SMILES Flexibase

21537115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-isopropylphenyl)-3-[[(2R)-2-phenylpropyl]amino]pyrazin-2-one 1-(4-isopropylphenyl)-3-[[(2R)-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)	5.12	12.05	-8.47	1	4	0	47	347.462	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89902
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 = 89902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89902&filter.purchasability=annotated

Embed Link to Results

<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": "89902"        

    });
</script>

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