ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

8981164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dimethoxy-2-methyl-phenyl)-1-(4-fluorophenyl)-3-(m-tolyl)pyrazole-4-carboxamide N-(4,5-dimethoxy-2-methyl-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)	4.76	3.31	-17.72	1	6	0	65	445.494	6	↓ MOL2 SDF SMILES Flexibase

20890310

Analogs

31023146
37107150
60352382

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-dimethoxyphenyl)-N-methyl-N,1-diphenyl-pyrazole-4-carboxamide 3-(2,5-dimethoxyphenyl)-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)	4.44	11.08	-17.91	0	6	0	57	413.477	6	↓ MOL2 SDF SMILES Flexibase

20890322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-dimethoxyphenyl)-N-methyl-N,1-diphenyl-pyrazole-4-carboxamide 3-(2,4-dimethoxyphenyl)-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)	4.44	11.16	-14.96	0	6	0	57	413.477	6	↓ MOL2 SDF SMILES Flexibase

20890917

Analogs

31802644

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-dimethoxyphenyl)-N-(m-tolyl)-1-phenyl-pyrazole-4-carboxamide 3-(2,5-dimethoxyphenyl)-N-(m-tol…

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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)	4.62	10.55	-20.85	1	6	0	65	413.477	6	↓ MOL2 SDF SMILES Flexibase

20891325

Analogs

16020429

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-1-phenyl-pyrazole-4-carboxamide 3-(2,5-dimethoxyphenyl)-N-(2,3-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)	5.00	11.44	-21.19	1	6	0	65	427.504	6	↓ MOL2 SDF SMILES Flexibase

20891360

Analogs

23118075
31536602
31807028

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-1-phenyl-pyrazole-4-carboxamide 3-(3,4-dimethoxyphenyl)-N-(2,3-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)	4.60	11.97	-18.41	1	6	0	65	427.504	6	↓ MOL2 SDF SMILES Flexibase

20891682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-dimethoxyphenyl)-N-(4-ethoxyphenyl)-1-phenyl-pyrazole-4-carboxamide 3-(2,5-dimethoxyphenyl)-N-(4-eth…

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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)	4.63	10.11	-21.68	1	7	0	75	443.503	8	↓ MOL2 SDF SMILES Flexibase

20891851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-dimethoxyphenyl)-N-(3-nitrophenyl)-1-phenyl-pyrazole-4-carboxamide 3-(2,5-dimethoxyphenyl)-N-(3-nit…

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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)	4.13	10.58	-27.05	1	9	0	111	444.447	7	↓ MOL2 SDF SMILES Flexibase

20893564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-N-(4-methyl-3-nitro-phenyl)-1-phenyl-pyrazole-4-carboxamide 3-(2-methoxyphenyl)-N-(4-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)	4.50	11.78	-28.29	1	8	0	102	428.448	6	↓ MOL2 SDF SMILES Flexibase

20893573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-dimethoxyphenyl)-N-(4-methyl-3-nitro-phenyl)-1-phenyl-pyrazole-4-carboxamide 3-(2,4-dimethoxyphenyl)-N-(4-met…

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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)	4.53	11.05	-29.22	1	9	0	111	458.474	7	↓ MOL2 SDF SMILES Flexibase

22705912

Analogs

25880900

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-carbamoylphenyl)-3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N-(4-carbamoylphenyl)-3-(3-metho…

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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)	3.00	7.27	-28.74	3	7	0	99	412.449	6	↓ MOL2 SDF SMILES Flexibase

36875426

Analogs

25544418

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-carbamoylphenyl)-1,3-diphenyl-pyrazole-4-carboxamide N-(3-carbamoylphenyl)-1,3-diphen…

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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)	2.95	7.99	-25.5	3	6	0	90	382.423	5	↓ MOL2 SDF SMILES Flexibase

36875892

Analogs

25544455

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-carbamoylphenyl)-1-(4-fluorophenyl)-3-(p-tolyl)pyrazole-4-carboxamide N-(3-carbamoylphenyl)-1-(4-fluor…

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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	8.74	-25.32	3	6	0	90	414.44	5	↓ MOL2 SDF SMILES Flexibase

36875908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-carbamoylphenyl)-3-(3-methoxyphenyl)-1-(p-tolyl)pyrazole-4-carboxamide N-(3-carbamoylphenyl)-3-(3-metho…

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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)	3.43	7.98	-26.88	3	7	0	99	426.476	6	↓ MOL2 SDF SMILES Flexibase

13278284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-methyl-benzoic 3-[(1,3-diphenylpyrazole-4-carbo…

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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)	4.44	11.69	-71.92	1	6	-1	87	396.426	5	↓ MOL2 SDF SMILES Flexibase

13278285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoic 3-[(1,3-diphenylpyrazole-4-carbo…

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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)	4.04	10.85	-71.01	1	6	-1	87	382.399	5	↓ MOL2 SDF SMILES Flexibase

13278286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[(1,3-diphenylpyrazole-4-carbonyl)amino]-2-methoxy-benzoic 5-chloro-4-[(1,3-diphenylpyrazol…

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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)	4.74	11.58	-59.71	1	7	-1	96	446.87	6	↓ MOL2 SDF SMILES Flexibase

13278287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoic 4-chloro-3-[(1,3-diphenylpyrazol…

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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)	4.67	11.46	-61.87	1	6	-1	87	416.844	5	↓ MOL2 SDF SMILES Flexibase

23019620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methanesulfonamidophenyl)-3-(2-methoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N-(4-methanesulfonamidophenyl)-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)	3.39	7.26	-24.95	2	8	0	102	462.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.33	-53	1	8	-1	104	461.523	7	↓ MOL2 SDF SMILES Flexibase

23019623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methanesulfonamidophenyl)-3-phenyl-1-(p-tolyl)pyrazole-4-carboxamide N-(4-methanesulfonamidophenyl)-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)	3.83	8.64	-26.48	2	7	0	93	446.532	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	8.73	-53.44	1	7	-1	95	445.524	6	↓ MOL2 SDF SMILES Flexibase

23917485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-N-(4-methyl-3-sulfamoyl-phenyl)-1-phenyl-pyrazole-4-carboxamide 3-(2-methoxyphenyl)-N-(4-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)	3.23	6.33	-32.05	3	8	0	116	462.531	6	↓ MOL2 SDF SMILES Flexibase

58323847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(cyanomethoxy)phenyl]-3-phenyl-1-(p-tolyl)pyrazole-4-carboxamide N-[4-(cyanomethoxy)phenyl]-3-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)	4.44	11.9	-18.56	1	6	0	80	408.461	6	↓ MOL2 SDF SMILES Flexibase

14016548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-dimethoxyphenyl)-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide 3-(2,5-dimethoxyphenyl)-1-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)	5.09	10.87	-18.92	1	6	0	65	467.447	7	↓ MOL2 SDF SMILES Flexibase

14796905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-3-(2,5-dimethoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N-(3,4-difluorophenyl)-3-(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)	4.45	9.98	-18.03	1	6	0	65	435.43	6	↓ MOL2 SDF SMILES Flexibase

14796956

Analogs

16643163

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N-(3,4-dimethoxyphenyl)-3-(3-met…

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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)	3.83	9.72	-18.5	1	7	0	75	429.476	7	↓ MOL2 SDF SMILES Flexibase

14796996

Analogs

15623840

Draw Identity 99% 90% 80% 70%

Popular Name: N,3-bis(3,4-dimethoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N,3-bis(3,4-dimethoxyphenyl)-1-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)	3.45	9.64	-19.26	1	8	0	84	459.502	8	↓ MOL2 SDF SMILES Flexibase

14797656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-(2,5-dimethoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N-(3-chloro-4-methoxy-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)	4.86	9.71	-22.38	1	7	0	75	463.921	7	↓ MOL2 SDF SMILES Flexibase

14800007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(difluoromethoxy)phenyl]-3-(2,5-dimethoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N-[4-(difluoromethoxy)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)	4.81	9.44	-22.77	1	7	0	75	465.456	8	↓ MOL2 SDF SMILES Flexibase

69154003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-3-(2,5-dimethoxyphenyl)-1-phenyl-pyrazole-4-carboxamide N-(2-bromophenyl)-3-(2,5-dimetho…

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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)	4.96	10.63	-15.92	1	6	0	65	478.346	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6591
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 = 6591 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6591&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', {
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