ZINC 12

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ZINC Item

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20237962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-8-(o-tolyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carboni (8S)-3-(2-furylmethyl)-8-(o-toly…

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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)	2.80	9.35	-10.86	0	5	0	60	365.458	3	↓ MOL2 SDF SMILES Flexibase

20237965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-8-(o-tolyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carboni (8R)-3-(2-furylmethyl)-8-(o-toly…

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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)	2.80	9.54	-9.91	0	5	0	60	365.458	3	↓ MOL2 SDF SMILES Flexibase

20237984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(4-ethoxyphenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8S)-8-(4-ethoxyphenyl)-3-(2-fur…

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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	8.73	-11.79	0	6	0	70	395.484	5	↓ MOL2 SDF SMILES Flexibase

20237987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(4-ethoxyphenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8R)-8-(4-ethoxyphenyl)-3-(2-fur…

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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	8.54	-12.2	0	6	0	70	395.484	5	↓ MOL2 SDF SMILES Flexibase

20238002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(4-ethylphenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8S)-8-(4-ethylphenyl)-3-(2-fury…

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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)	3.78	9.94	-10.26	0	5	0	60	379.485	4	↓ MOL2 SDF SMILES Flexibase

20238004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(4-ethylphenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8R)-8-(4-ethylphenyl)-3-(2-fury…

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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)	3.78	10.11	-10.59	0	5	0	60	379.485	4	↓ MOL2 SDF SMILES Flexibase

20238026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-8-(4-hydroxy-3-methoxy-phenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]th (8S)-3-(2-furylmethyl)-8-(4-hydr…

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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)	2.21	5.46	-15.35	1	7	0	90	397.456	4	↓ MOL2 SDF SMILES Flexibase

20238029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-8-(4-hydroxy-3-methoxy-phenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]th (8R)-3-(2-furylmethyl)-8-(4-hydr…

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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)	2.21	5.98	-15.85	1	7	0	90	397.456	4	↓ MOL2 SDF SMILES Flexibase

20238044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(3-ethoxy-4-hydroxy-phenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thi (8S)-8-(3-ethoxy-4-hydroxy-pheny…

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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)	2.58	6.42	-15.19	1	7	0	90	411.483	5	↓ MOL2 SDF SMILES Flexibase

20238047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(3-ethoxy-4-hydroxy-phenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thi (8R)-8-(3-ethoxy-4-hydroxy-pheny…

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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)	2.58	6.88	-15.76	1	7	0	90	411.483	5	↓ MOL2 SDF SMILES Flexibase

20238060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(4-ethoxy-3-methoxy-phenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thi (8S)-8-(4-ethoxy-3-methoxy-pheny…

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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	8.48	-13.36	0	7	0	79	425.51	6	↓ MOL2 SDF SMILES Flexibase

20238063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(4-ethoxy-3-methoxy-phenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thi (8R)-8-(4-ethoxy-3-methoxy-pheny…

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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	8.42	-14.69	0	7	0	79	425.51	6	↓ MOL2 SDF SMILES Flexibase

20238082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8S)-3-(2-furylmethyl)-8-(3-nitr…

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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)	2.80	9.16	-14.99	0	8	0	106	396.428	4	↓ MOL2 SDF SMILES Flexibase

20238085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8R)-3-(2-furylmethyl)-8-(3-nitr…

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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)	2.80	8.8	-14.44	0	8	0	106	396.428	4	↓ MOL2 SDF SMILES Flexibase

20238117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitri (8S)-3-(2-furylmethyl)-6-oxo-8-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)	2.87	8.67	-10.83	0	5	0	60	351.431	3	↓ MOL2 SDF SMILES Flexibase

20238120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitri (8R)-3-(2-furylmethyl)-6-oxo-8-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)	2.87	8.92	-9.97	0	5	0	60	351.431	3	↓ MOL2 SDF SMILES Flexibase

20238133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadi (8S)-3-(2-furylmethyl)-8-(4-meth…

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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	9.77	-12.1	0	5	0	60	397.525	4	↓ MOL2 SDF SMILES Flexibase

20238136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadi (8R)-3-(2-furylmethyl)-8-(4-meth…

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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	9.34	-11.9	0	5	0	60	397.525	4	↓ MOL2 SDF SMILES Flexibase

20238150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9 (8S)-3-(2-furylmethyl)-8-(2-meth…

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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	8.13	-11.57	0	6	0	70	381.457	4	↓ MOL2 SDF SMILES Flexibase

20238153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9 (8R)-3-(2-furylmethyl)-8-(2-meth…

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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	7.55	-10.29	0	6	0	70	381.457	4	↓ MOL2 SDF SMILES Flexibase

20238165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8S)-3-(2-furylmethyl)-8-(2-nitr…

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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	9.37	-15.97	0	8	0	106	396.428	4	↓ MOL2 SDF SMILES Flexibase

20238168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8R)-3-(2-furylmethyl)-8-(2-nitr…

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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	9.49	-14.53	0	8	0	106	396.428	4	↓ MOL2 SDF SMILES Flexibase

20238219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-furylmethyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8S)-3-(2-furylmethyl)-8-(4-nitr…

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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)	2.83	9.18	-15.5	0	8	0	106	396.428	4	↓ MOL2 SDF SMILES Flexibase

20238222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-(2-furylmethyl)-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8R)-3-(2-furylmethyl)-8-(4-nitr…

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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)	2.83	9.35	-15.57	0	8	0	106	396.428	4	↓ MOL2 SDF SMILES Flexibase

20238266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(3-fluorophenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8S)-8-(3-fluorophenyl)-3-(2-fur…

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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)	3.01	8.57	-11.9	0	5	0	60	369.421	3	↓ MOL2 SDF SMILES Flexibase

20238269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(3-fluorophenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8R)-8-(3-fluorophenyl)-3-(2-fur…

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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)	3.01	9.01	-10.74	0	5	0	60	369.421	3	↓ MOL2 SDF SMILES Flexibase

20238278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(4-bromophenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8S)-8-(4-bromophenyl)-3-(2-fury…

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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)	3.68	9.13	-10.85	0	5	0	60	430.327	3	↓ MOL2 SDF SMILES Flexibase

20238281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(4-bromophenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-c (8R)-8-(4-bromophenyl)-3-(2-fury…

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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)	3.68	8.95	-11.36	0	5	0	60	430.327	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68401
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 = 68401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68401&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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    });
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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations