ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

32955410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylpropyl]-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzamide N-[(1R)-1-methylpropyl]-2-[[2-(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)	0.56	5.07	-24.75	2	7	0	93	328.372	6	↓ MOL2 SDF SMILES Flexibase

32955411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylpropyl]-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzamide N-[(1S)-1-methylpropyl]-2-[[2-(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)	0.56	5.07	-24.69	2	7	0	93	328.372	6	↓ MOL2 SDF SMILES Flexibase

36978146

Analogs

38003676
31781441

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic 3-[[2-(2-oxopyrimidin-1-yl)acety…

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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)	0.09	4.21	-75.62	1	7	-1	104	272.24	4	↓ MOL2 SDF SMILES Flexibase

36978668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic 4-chloro-3-[[2-(2-oxopyrimidin-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)	0.72	4.86	-69.67	1	7	-1	104	306.685	4	↓ MOL2 SDF SMILES Flexibase

1792162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-diethylphenyl)-2-(2-keto-4,6-dimethyl-pyrimidin-1-yl)acetamide N-(2,6-diethylphenyl)-2-(2-keto-…

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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)	1.99	-0.15	-23.88	1	5	0	63	313.401	5	↓ MOL2 SDF SMILES Flexibase

1792164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dichlorophenyl)-2-(2-keto-4,6-dimethyl-pyrimidin-1-yl)acetamide N-(2,5-dichlorophenyl)-2-(2-keto…

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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)	2.47	-1.48	-22.69	1	5	0	63	326.183	3	↓ MOL2 SDF SMILES Flexibase

1792165

Analogs

40170814

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-(2-keto-4,6-dimethyl-pyrimidin-1-yl)acetyl]amino]benzoic-acid-ethyl-ester 4-[[2-(2-keto-4,6-dimethyl-pyrim…

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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)	1.74	-0.26	-26.7	1	7	0	90	329.356	6	↓ MOL2 SDF SMILES Flexibase

1792166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,6-diethylphenyl)-2-(2-keto-4,6-dimethyl-pyrimidin-1-yl)propionamide (2R)-N-(2,6-diethylphenyl)-2-(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)	2.35	0.26	-26.79	1	5	0	63	327.428	5	↓ MOL2 SDF SMILES Flexibase

1792167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-diethylphenyl)-2-(2-keto-4,6-dimethyl-pyrimidin-1-yl)propionamide (2S)-N-(2,6-diethylphenyl)-2-(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)	2.35	0.1	-23.83	1	5	0	63	327.428	5	↓ MOL2 SDF SMILES Flexibase

1792169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-keto-4,6-dimethyl-pyrimidin-1-yl)-N-[2-(trifluoromethyl)phenyl]propionamide (2S)-2-(2-keto-4,6-dimethyl-pyri…

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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	1.4	-23.98	1	5	0	63	339.317	4	↓ MOL2 SDF SMILES Flexibase

1792170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-keto-4,6-dimethyl-pyrimidin-1-yl)-N-[2-(trifluoromethyl)phenyl]propionamide (2R)-2-(2-keto-4,6-dimethyl-pyri…

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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	1.42	-23.02	1	5	0	63	339.317	4	↓ MOL2 SDF SMILES Flexibase

62824062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-iodo-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic 5-iodo-2-[[2-(2-oxopyrimidin-1-y…

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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)	1.31	5.67	-60.77	1	7	-1	104	398.136	4	↓ MOL2 SDF SMILES Flexibase

62826427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic 3-bromo-2-[[2-(2-oxopyrimidin-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)	1.01	5.25	-53.45	1	7	-1	104	351.136	4	↓ MOL2 SDF SMILES Flexibase

63008964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic 3-fluoro-4-[[2-(2-oxopyrimidin-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)	0.21	4.32	-64.74	1	7	-1	104	290.23	4	↓ MOL2 SDF SMILES Flexibase

48791372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methoxy-phenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(3-fluoro-4-methoxy-phenyl)-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)	0.35	3.01	-26.64	1	6	0	73	277.255	4	↓ MOL2 SDF SMILES Flexibase

48791618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-3-fluoro-phenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(4-chloro-3-fluoro-phenyl)-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)	0.98	4.22	-27.07	1	5	0	64	281.674	3	↓ MOL2 SDF SMILES Flexibase

48794377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-bromo-2-methyl-phenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(5-bromo-2-methyl-phenyl)-2-(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)	1.39	5.17	-26.83	1	5	0	64	322.162	3	↓ MOL2 SDF SMILES Flexibase

48947731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-methoxy-phenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(3-chloro-2-methoxy-phenyl)-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)	0.84	3.73	-23.15	1	6	0	73	293.71	4	↓ MOL2 SDF SMILES Flexibase

49317850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide N-(2,5-dimethylphenyl)-N-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)	1.27	7.13	-26.04	0	5	0	55	271.32	3	↓ MOL2 SDF SMILES Flexibase

49317943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide N-(3,5-dimethylphenyl)-N-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)	1.27	6.66	-26.14	0	5	0	55	271.32	3	↓ MOL2 SDF SMILES Flexibase

49361910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(hydroxymethyl)phenyl]-2-(2-oxopyrimidin-1-yl)acetamide N-[2-(hydroxymethyl)phenyl]-2-(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)	-0.50	1.28	-27.02	2	6	0	84	259.265	4	↓ MOL2 SDF SMILES Flexibase

49388090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-difluorophenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(2,3-difluorophenyl)-2-(2-oxop…

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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)	0.44	3.83	-24.31	1	5	0	64	265.219	3	↓ MOL2 SDF SMILES Flexibase

49524565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-cyano-2-methyl-phenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(5-cyano-2-methyl-phenyl)-2-(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)	0.34	4.93	-30.52	1	6	0	88	268.276	3	↓ MOL2 SDF SMILES Flexibase

49549630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1S)-1-hydroxyethyl]phenyl]-2-(2-oxopyrimidin-1-yl)acetamide N-[2-[(1S)-1-hydroxyethyl]phenyl…

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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)	-0.28	2.05	-26.16	2	6	0	84	273.292	4	↓ MOL2 SDF SMILES Flexibase

49549631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1R)-1-hydroxyethyl]phenyl]-2-(2-oxopyrimidin-1-yl)acetamide N-[2-[(1R)-1-hydroxyethyl]phenyl…

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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)	-0.28	2.11	-26.26	2	6	0	84	273.292	4	↓ MOL2 SDF SMILES Flexibase

42015858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-iodo-2-methyl-phenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(4-iodo-2-methyl-phenyl)-2-(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)	1.67	5.64	-24.59	1	5	0	64	369.162	3	↓ MOL2 SDF SMILES Flexibase

42023605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzamide 3-[[2-(2-oxopyrimidin-1-yl)acety…

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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)	-1.00	0.43	-33.29	3	7	0	107	272.264	4	↓ MOL2 SDF SMILES Flexibase

42027902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methylsulfanylphenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(2-methylsulfanylphenyl)-2-(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)	0.59	4.79	-24.05	1	5	0	64	275.333	4	↓ MOL2 SDF SMILES Flexibase

42042727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluoro-2-methoxy-phenyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(4-fluoro-2-methoxy-phenyl)-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)	0.35	3.15	-24.06	1	6	0	73	277.255	4	↓ MOL2 SDF SMILES Flexibase

42055345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-oxopyrimidin-1-yl)-N-(2-propylphenyl)acetamide 2-(2-oxopyrimidin-1-yl)-N-(2-pro…

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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)	1.46	6.1	-24.49	1	5	0	64	271.32	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12617
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 = 12617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12617&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": "12617"        

    });
</script>

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