ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12535823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-(6-phenylimidazo[1,2-d][1,3,4]thiadiazol-2-yl)piperidine-4-carboxamide N-methyl-1-(6-phenylimidazo[1,2-…

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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)	2.48	6.79	-16.28	1	6	0	63	341.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.23	-34.01	2	6	1	64	342.448	3	↓ MOL2 SDF SMILES Flexibase

352470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-2-(1-piperidinyl)imidazo[2,1-b][1,3,4]thiadiazole 6-(4-methoxyphenyl)-2-(1-piperid…

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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	-1.71	-10.26	0	5	0	42	314.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	-1.47	-27.24	1	5	1	43	315.422	3	↓ MOL2 SDF SMILES Flexibase

65320939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide 2-ethoxy-N-[6-phenyl-2-(1-piperi…

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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)	3.17	11.47	-17.78	1	7	0	72	385.493	6	↓ MOL2 SDF SMILES Flexibase

65320940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide 3-methoxy-N-[6-phenyl-2-(1-piper…

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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)	3.06	10.37	-14.7	1	7	0	72	385.493	6	↓ MOL2 SDF SMILES Flexibase

65320950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide 2-methoxy-N-[6-phenyl-2-(1-piper…

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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)	2.79	10.52	-17.81	1	7	0	72	371.466	5	↓ MOL2 SDF SMILES Flexibase

65320952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide 2,2-dimethyl-N-[6-phenyl-2-(1-pi…

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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)	4.51	12.53	-14.87	1	6	0	63	383.521	4	↓ MOL2 SDF SMILES Flexibase

65320958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide N-[6-phenyl-2-(1-piperidyl)imida…

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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)	3.69	11.3	-15.48	1	6	0	63	355.467	4	↓ MOL2 SDF SMILES Flexibase

65320960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]butanamide N-[6-phenyl-2-(1-piperidyl)imida…

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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)	4.25	12.07	-15.06	1	6	0	63	369.494	5	↓ MOL2 SDF SMILES Flexibase

65320962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide 2-methyl-N-[6-phenyl-2-(1-piperi…

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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)	3.93	11.96	-14.96	1	6	0	63	369.494	4	↓ MOL2 SDF SMILES Flexibase

65320963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-phenyl-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide N-[6-phenyl-2-(1-piperidyl)imida…

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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)	2.85	10.49	-16	1	6	0	63	341.44	3	↓ MOL2 SDF SMILES Flexibase

65320972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[2-(1-piperidyl)-6-(p-tolyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide 2-ethoxy-N-[2-(1-piperidyl)-6-(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)	3.62	12.16	-17.53	1	7	0	72	399.52	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	12.54	-27.79	2	7	1	73	400.528	6	↓ MOL2 SDF SMILES Flexibase

65320975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[2-(1-piperidyl)-6-(p-tolyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide 3-methoxy-N-[2-(1-piperidyl)-6-(…

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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)	3.51	11.06	-14.42	1	7	0	72	399.52	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	11.42	-25.88	2	7	1	73	400.528	6	↓ MOL2 SDF SMILES Flexibase

65320980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-(1-piperidyl)-6-(p-tolyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide 2-methoxy-N-[2-(1-piperidyl)-6-(…

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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)	3.24	11.21	-17.56	1	7	0	72	385.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	11.58	-27.97	2	7	1	73	386.501	5	↓ MOL2 SDF SMILES Flexibase

65320985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1-piperidyl)-6-(p-tolyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide N-[2-(1-piperidyl)-6-(p-tolyl)im…

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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	11.98	-15.29	1	6	0	63	369.494	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	12.36	-25.16	2	6	1	64	370.502	4	↓ MOL2 SDF SMILES Flexibase

65320986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1-piperidyl)-6-(p-tolyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide N-[2-(1-piperidyl)-6-(p-tolyl)im…

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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)	3.30	11.17	-15.74	1	6	0	63	355.467	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	11.54	-25.47	2	6	1	64	356.475	3	↓ MOL2 SDF SMILES Flexibase

65320990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[6-(m-tolyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide 2-ethoxy-N-[6-(m-tolyl)-2-(1-pip…

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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)	3.59	12.15	-17.8	1	7	0	72	399.52	6	↓ MOL2 SDF SMILES Flexibase

65320996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[6-(m-tolyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide 3-methoxy-N-[6-(m-tolyl)-2-(1-pi…

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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)	3.49	11.05	-14.7	1	7	0	72	399.52	6	↓ MOL2 SDF SMILES Flexibase

65321000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[6-(m-tolyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide 2-methoxy-N-[6-(m-tolyl)-2-(1-pi…

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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)	3.22	11.2	-17.86	1	7	0	72	385.493	5	↓ MOL2 SDF SMILES Flexibase

65321003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(m-tolyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide N-[6-(m-tolyl)-2-(1-piperidyl)im…

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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)	4.11	11.97	-15.54	1	6	0	63	369.494	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	12.35	-25.17	2	6	1	64	370.502	4	↓ MOL2 SDF SMILES Flexibase

65321004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(m-tolyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide N-[6-(m-tolyl)-2-(1-piperidyl)im…

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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	11.16	-16.03	1	6	0	63	355.467	3	↓ MOL2 SDF SMILES Flexibase

65321009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[6-(3-fluorophenyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide 2-ethoxy-N-[6-(3-fluorophenyl)-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)	3.31	11.55	-18.78	1	7	0	72	403.483	6	↓ MOL2 SDF SMILES Flexibase

65321013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(3-fluorophenyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-methoxy-propanamide N-[6-(3-fluorophenyl)-2-(1-piper…

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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)	3.20	10.44	-15.71	1	7	0	72	403.483	6	↓ MOL2 SDF SMILES Flexibase

65321020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(3-fluorophenyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-acetamide N-[6-(3-fluorophenyl)-2-(1-piper…

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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)	2.93	10.59	-18.91	1	7	0	72	389.456	5	↓ MOL2 SDF SMILES Flexibase

65321023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(3-fluorophenyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]propanamide N-[6-(3-fluorophenyl)-2-(1-piper…

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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	11.37	-16.44	1	6	0	63	373.457	4	↓ MOL2 SDF SMILES Flexibase

65321024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(3-fluorophenyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]butanamide N-[6-(3-fluorophenyl)-2-(1-piper…

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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)	4.38	12.13	-16.07	1	6	0	63	387.484	5	↓ MOL2 SDF SMILES Flexibase

65321025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(3-fluorophenyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methyl-propanamide N-[6-(3-fluorophenyl)-2-(1-piper…

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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	12.03	-15.93	1	6	0	63	387.484	4	↓ MOL2 SDF SMILES Flexibase

65321026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(3-fluorophenyl)-2-(1-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]acetamide N-[6-(3-fluorophenyl)-2-(1-piper…

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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)	2.99	10.56	-17.04	1	6	0	63	359.43	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102822
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 = 102822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102822&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": "102822"        

    });
</script>

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