ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20236179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(4-bromophenyl)-2,5-di…

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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)	1.87	10.37	-17.85	1	6	0	76	425.286	2	↓ MOL2 SDF SMILES Flexibase

20236183

Analogs

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Popular Name: (Z)-6-((1-(4-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(4-ethylphenyl)-2,5-di…

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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	11.22	-18.41	1	6	0	76	374.444	3	↓ MOL2 SDF SMILES Flexibase

20236415

Analogs

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Popular Name: (6Z)-7-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-methyl-isoxazolo[2,3-a]py (6Z)-7-imino-6-[[1-(4-methoxyphe…

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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	9.03	-19.32	1	7	0	86	376.416	3	↓ MOL2 SDF SMILES Flexibase

20236531

Analogs

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Popular Name: (Z)-6-((2,5-dimethyl-1-(p-tolyl)-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((2,5-dimethyl-1-(p-tolyl)…

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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)	1.51	10.46	-18.75	1	6	0	76	360.417	2	↓ MOL2 SDF SMILES Flexibase

20236534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(4-chlorophenyl)-2,5-d…

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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	10.26	-17.92	1	6	0	76	380.835	2	↓ MOL2 SDF SMILES Flexibase

20236910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((2,5-dimethyl-1-(m-tolyl)-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((2,5-dimethyl-1-(m-tolyl)…

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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)	1.70	10.33	-19.13	1	6	0	76	360.417	2	↓ MOL2 SDF SMILES Flexibase

20236913

Analogs

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Popular Name: (Z)-6-((1-(2,3-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(2,3-dimethylphenyl)-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)	2.08	11.19	-18.39	1	6	0	76	374.444	2	↓ MOL2 SDF SMILES Flexibase

20236916

Analogs

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Popular Name: (Z)-6-((1-(2,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(2,5-dimethylphenyl)-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)	2.31	11.32	-18.3	1	6	0	76	374.444	2	↓ MOL2 SDF SMILES Flexibase

20236921

Analogs

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Popular Name: (Z)-6-((1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(3-fluorophenyl)-2,5-d…

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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)	1.41	9.81	-20.22	1	6	0	76	364.38	2	↓ MOL2 SDF SMILES Flexibase

20236926

Analogs

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Popular Name: (Z)-6-((1-(3-chloro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(3-chloro-4-methylphen…

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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)	2.33	10.89	-18.71	1	6	0	76	394.862	2	↓ MOL2 SDF SMILES Flexibase

20236929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((2,5-dimethyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((2,5-dimethyl-1-(3-(trifl…

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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)	2.15	10.75	-20.56	1	6	0	76	414.387	3	↓ MOL2 SDF SMILES Flexibase

20236935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(3-chloro-4-methoxyphe…

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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)	1.94	9.58	-20.89	1	7	0	86	410.861	3	↓ MOL2 SDF SMILES Flexibase

20236938

Analogs

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Popular Name: (Z)-6-((1-(2-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(2-ethylphenyl)-2,5-di…

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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)	2.14	11.09	-18.18	1	6	0	76	374.444	3	↓ MOL2 SDF SMILES Flexibase

20236941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(3,5-dimethylphenyl)-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)	2.31	11.12	-18.77	1	6	0	76	374.444	2	↓ MOL2 SDF SMILES Flexibase

20236944

Analogs

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Popular Name: (Z)-6-((1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(5-chloro-2-methoxyphe…

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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)	2.15	9.71	-20.31	1	7	0	86	410.861	3	↓ MOL2 SDF SMILES Flexibase

20236947

Analogs

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Popular Name: (Z)-6-((1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(5-chloro-2,4-dimethox…

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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)	2.13	9.05	-21.32	1	8	0	95	440.887	4	↓ MOL2 SDF SMILES Flexibase

20236950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(3-chloro-4-fluorophen…

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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)	2.04	10.31	-19.13	1	6	0	76	398.825	2	↓ MOL2 SDF SMILES Flexibase

20236953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(5-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(5-chloro-2-methylphen…

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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)	2.54	11.17	-17.69	1	6	0	76	394.862	2	↓ MOL2 SDF SMILES Flexibase

20236956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[1-(3-chloro-2-methyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-7-imino-2-methyl-isoxazolo (6Z)-6-[[1-(3-chloro-2-methyl-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)	2.31	11.09	-17.61	1	6	0	76	394.862	2	↓ MOL2 SDF SMILES Flexibase

20236959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(2,5-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(2,5-dimethoxyphenyl)-…

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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)	1.53	8.47	-22.27	1	8	0	95	406.442	4	↓ MOL2 SDF SMILES Flexibase

20236962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((2,5-dimethyl-1-(2-methyl-5-nitrophenyl)-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((2,5-dimethyl-1-(2-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)	1.82	11.35	-20.59	1	9	0	122	405.414	3	↓ MOL2 SDF SMILES Flexibase

20236965

Analogs

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Popular Name: (Z)-7-imino-6-((1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-7-imino-6-((1-(3-methoxyphen…

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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	9.04	-21.22	1	7	0	86	376.416	3	↓ MOL2 SDF SMILES Flexibase

20236968

Analogs

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Popular Name: (Z)-7-imino-6-((1-(2-methoxy-4-nitrophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-7-imino-6-((1-(2-methoxy-4-n…

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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)	1.22	9.9	-20.13	1	10	0	131	421.413	4	↓ MOL2 SDF SMILES Flexibase

13281209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((2,5-dimethyl-1-phenyl-1H…

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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)	1.06	9.74	-19.11	1	6	0	76	346.39	2	↓ MOL2 SDF SMILES Flexibase

13281210

Analogs

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Popular Name: (Z)-6-((1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(2,4-dimethylphenyl)-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)	2.10	11.32	-18.24	1	6	0	76	374.444	2	↓ MOL2 SDF SMILES Flexibase

13281211

Analogs

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Popular Name: (Z)-6-((1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(2-fluorophenyl)-2,5-d…

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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	9.93	-20.3	1	6	0	76	364.38	2	↓ MOL2 SDF SMILES Flexibase

13281212

Analogs

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Popular Name: (Z)-6-((1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-7-imino-2-methyl-6,7-dihydro-5H-isoxazolo[2,3-a]pyrimidin-5-one (Z)-6-((1-(3-chlorophenyl)-2,5-d…

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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)	1.93	10.26	-19.48	1	6	0	76	380.835	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 67832
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 = 67832 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67832&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": "67832"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations