ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36209919

Analogs

36209922
36209925
36209928
20732696
20732701

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[(E)-[3-oxo-4-(p-tolylmethyl)-1,4-benzothiazin-2-ylidene]met N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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)	7.37	16.43	-13.35	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36209922

Analogs

36209925
36209928
36209919
20732696
20732701

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-[(E)-[3-oxo-4-(p-tolylmethyl)-1,4-benzothiazin-2-ylidene]met N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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)	7.37	16.6	-13.37	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36209925

Analogs

36209928
36209919
36209922

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(E)-[3-oxo-4-(p-tolylmethyl)-1,4-benzothiazin-2-ylidene]met N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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)	7.37	17.25	-12.91	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36209928

Analogs

36209919
36209922

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(E)-[3-oxo-4-(p-tolylmethyl)-1,4-benzothiazin-2-ylidene]met N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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)	7.37	16.83	-13.36	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36209936

Analogs

36209938
36209941
36209943
4668458
4668460

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methoxyphenyl)methylene]-3-oxo-4H-1,4-benzothiazine (2E)-N-[(1S,2R,3R)-2,3-dimethylc…

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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)	4.84	9.66	-14.2	2	5	0	71	436.577	4	↓ MOL2 SDF SMILES Flexibase

36209938

Analogs

36209941
36209943
36209936
4668458

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-methoxyphenyl)methylene]-3-oxo-4H-1,4-benzothiazine (2E)-N-[(1S,2R,3S)-2,3-dimethylc…

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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)	4.84	10.47	-13.55	2	5	0	71	436.577	4	↓ MOL2 SDF SMILES Flexibase

36209941

Analogs

36209943
36209936
36209938

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methoxyphenyl)methylene]-3-oxo-4H-1,4-benzothiazine (2E)-N-[(1R,2R,3R)-2,3-dimethylc…

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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)	4.84	9.81	-14.29	2	5	0	71	436.577	4	↓ MOL2 SDF SMILES Flexibase

36209943

Analogs

36209936
36209938

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-methoxyphenyl)methylene]-3-oxo-4H-1,4-benzothiazine (2E)-N-[(1R,2R,3S)-2,3-dimethylc…

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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)	4.84	10.05	-14.34	2	5	0	71	436.577	4	↓ MOL2 SDF SMILES Flexibase

36209945

Analogs

36209948
36213554
36213556
36213559
36213560

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(3-methoxyphenyl)methylene]-3-oxo-4H-1,4-benzothiazine (2E)-N-[(1R,2R,3R)-2,3-dimethylc…

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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)	4.82	9.81	-13.8	2	5	0	71	436.577	4	↓ MOL2 SDF SMILES Flexibase

36209948

Analogs

36213554
36213556
36213559
36213560
33696982

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(3-methoxyphenyl)methylene]-3-oxo-4H-1,4-benzothiazine (2E)-N-[(1R,2R,3S)-2,3-dimethylc…

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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)	4.82	10.04	-13.75	2	5	0	71	436.577	4	↓ MOL2 SDF SMILES Flexibase

36213554

Analogs

36213556
36213559
36213560
36209945
36209948

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(3,4-dimethoxyphenyl)methylene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothia (2E)-2-[(3,4-dimethoxyphenyl)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)	4.43	9.57	-16.29	2	6	0	80	466.603	5	↓ MOL2 SDF SMILES Flexibase

36213556

Analogs

36213559
36213560
36213554
33696982

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(3,4-dimethoxyphenyl)methylene]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothia (2E)-2-[(3,4-dimethoxyphenyl)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)	4.43	10.37	-15.59	2	6	0	80	466.603	5	↓ MOL2 SDF SMILES Flexibase

36213559

Analogs

36213560
36213554
36213556

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(3,4-dimethoxyphenyl)methylene]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothia (2E)-2-[(3,4-dimethoxyphenyl)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)	4.43	9.74	-16.34	2	6	0	80	466.603	5	↓ MOL2 SDF SMILES Flexibase

36213560

Analogs

36213554
36213556

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(3,4-dimethoxyphenyl)methylene]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothia (2E)-2-[(3,4-dimethoxyphenyl)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)	4.43	9.96	-16.34	2	6	0	80	466.603	5	↓ MOL2 SDF SMILES Flexibase

36213563

Analogs

36213565
36213568
36213571

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[(E)-[4-(o-tolylmethyl)-3-oxo-1,4-benzothiazin-2-ylidene]met N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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)	7.32	16.52	-11.82	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36213565

Analogs

36213568
36213571
36213563

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-[(E)-[4-(o-tolylmethyl)-3-oxo-1,4-benzothiazin-2-ylidene]met N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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)	7.32	16.68	-11.81	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36213568

Analogs

36213571
36213563
36213565

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(E)-[4-(o-tolylmethyl)-3-oxo-1,4-benzothiazin-2-ylidene]met N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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)	7.32	17.32	-11.43	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36213571

Analogs

36213563
36213565

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(E)-[4-(o-tolylmethyl)-3-oxo-1,4-benzothiazin-2-ylidene]met N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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)	7.32	16.91	-11.72	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36213579

Analogs

36213582
34848621
34848623

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(m-tolylmethyl)-3-oxo-1,4-benzothiazine-6 (2Z)-2-benzylidene-N-[(1R,2S,3R)…

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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)	7.32	17.06	-12.48	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

36213582

Analogs

34848621
34848623

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-benzylidene-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-(m-tolylmethyl)-3-oxo-1,4-benzothiazine-6 (2Z)-2-benzylidene-N-[(1S,2S,3R)…

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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)	7.32	16.65	-13.17	1	4	0	51	510.703	5	↓ MOL2 SDF SMILES Flexibase

22650487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-methyl-2-[3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-ylidene]acetamide (2E)-N-methyl-2-[3-oxo-4-[[3-(tr…

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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)	3.72	10.11	-16.32	1	4	0	51	392.402	4	↓ MOL2 SDF SMILES Flexibase

22651431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-4-[(2-chlorophenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-yl-ethylidene)-1,4-benzothiazin-3-one (2E)-4-[(2-chlorophenyl)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)	4.13	12.49	-17.13	0	4	0	42	398.915	3	↓ MOL2 SDF SMILES Flexibase

22652330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(3-methoxypropyl)acetamide (2E)-2-[4-[(2-chlorophenyl)methy…

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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)	3.73	9.8	-15.85	1	5	0	60	416.93	7	↓ MOL2 SDF SMILES Flexibase

22652497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-[(1R)-2-methoxy-1-methyl-ethyl]-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylide (2E)-N-[(1R)-2-methoxy-1-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)	3.20	9.28	-16.1	1	6	0	70	412.511	7	↓ MOL2 SDF SMILES Flexibase

22653641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(1-ethylpropyl)acetamide (2E)-2-[4-[(2-chlorophenyl)methy…

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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)	5.22	12.22	-13.99	1	4	0	51	414.958	6	↓ MOL2 SDF SMILES Flexibase

22655818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(3-dimethylaminopropyl)acetam (2E)-2-[4-[(2-chlorophenyl)methy…

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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	12.16	-50.1	2	5	1	56	430.981	7	↓ MOL2 SDF SMILES Flexibase

22657410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-4-[(2-chlorophenyl)methyl]-2-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxo-ethylidene]-1,4-benzothiaz (2E)-4-[(2-chlorophenyl)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)	4.46	13.05	-15	0	4	0	42	412.942	3	↓ MOL2 SDF SMILES Flexibase

22657413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-4-[(2-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-ethylidene]-1,4-benzothiaz (2E)-4-[(2-chlorophenyl)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)	4.46	13.05	-14.94	0	4	0	42	412.942	3	↓ MOL2 SDF SMILES Flexibase

22658387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[[(2S)-tetrahydrofuran-2-yl] (2E)-2-[4-[(3-methoxyphenyl)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)	3.26	9.5	-15.79	1	6	0	70	424.522	6	↓ MOL2 SDF SMILES Flexibase

22659805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-[(1S)-1-(methoxymethyl)propyl (2E)-2-[4-[(2-chlorophenyl)methy…

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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)	4.33	10.46	-12.82	1	5	0	60	430.957	7	↓ MOL2 SDF SMILES Flexibase

22660447

Analogs

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Popular Name: (2E)-2-[4-[(2-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dipropyl-acetamide (2E)-2-[4-[(2-chlorophenyl)methy…

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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)	5.48	14.7	-15.87	0	4	0	42	428.985	7	↓ MOL2 SDF SMILES Flexibase

22668675

Analogs

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Popular Name: (2E)-2-[2-(azocan-1-yl)-2-oxo-ethylidene]-4-[(2-chlorophenyl)methyl]-1,4-benzothiazin-3-one (2E)-2-[2-(azocan-1-yl)-2-oxo-et…

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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)	5.64	14.82	-16.64	0	4	0	42	440.996	3	↓ MOL2 SDF SMILES Flexibase

15935221

Analogs

3064213

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Popular Name: ethyl ethyl

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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)	3.63	11.73	-17.27	1	6	0	79	450.56	5	↓ MOL2 SDF SMILES Flexibase

15935222

Analogs

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Popular Name: ethyl ethyl

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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)	2.94	9.84	-16.75	1	7	0	83	451.548	4	↓ MOL2 SDF SMILES Flexibase

15935291

Analogs

20179786
20179893

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3-chlorophenyl)methylene]-4-methyl-6-(4-methylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one (2Z)-2-[(3-chlorophenyl)methylen…

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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	11.32	-53.9	1	5	1	47	428.965	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.97	-12.92	0	5	0	46	427.957	2	↓ MOL2 SDF SMILES Flexibase

15935292

Analogs

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Popular Name: 2-[(2E)-2-[(3-chlorophenyl)methylene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-morpholinopropyl)acetamide 2-[(2E)-2-[(3-chlorophenyl)methy…

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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)	3.65	8.4	-16.06	1	6	0	64	472.01	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.68	-49.43	2	6	1	65	473.018	7	↓ MOL2 SDF SMILES Flexibase

15935293

Analogs

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Popular Name: (2Z)-4-methyl-2-(o-tolylmethylene)-6-[4-(2-pyridyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one (2Z)-4-methyl-2-(o-tolylmethylen…

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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	13.59	-43.9	1	6	1	60	471.606	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	13.26	-15.33	0	6	0	58	470.598	3	↓ MOL2 SDF SMILES Flexibase

15935294

Analogs

20180162
20180194
20180270

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-(4-benzylpiperazine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylene]-4-methyl-1,4-benzothiazin- (2Z)-6-(4-benzylpiperazine-1-car…

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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	11.31	-17.08	0	7	0	64	529.662	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	13.58	-57.97	1	7	1	65	530.67	6	↓ MOL2 SDF SMILES Flexibase

15935571

Analogs

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Popular Name: 2-[(2E)-2-[(4-ethylphenyl)methylene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-morpholinopropyl)acetamide 2-[(2E)-2-[(4-ethylphenyl)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)	3.91	9.34	-15.75	1	6	0	64	465.619	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	11.61	-50.78	2	6	1	65	466.627	8	↓ MOL2 SDF SMILES Flexibase

15936777

Analogs

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Popular Name: ethyl ethyl

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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)	2.16	8.39	-19.89	1	9	0	101	497.573	6	↓ MOL2 SDF SMILES Flexibase

15936778

Analogs

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Popular Name: 1-[(2Z)-4-methyl-2-(m-tolylmethylene)-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide 1-[(2Z)-4-methyl-2-(m-tolylmethy…

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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)	2.62	8.27	-19.91	2	6	0	85	435.549	3	↓ MOL2 SDF SMILES Flexibase

15936784

Analogs

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Popular Name: 2-[(2Z)-2-[(2-fluorophenyl)methylene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-morpholinopropyl)acetamide 2-[(2Z)-2-[(2-fluorophenyl)methy…

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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)	3.11	7.82	-18.16	1	6	0	64	455.555	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.09	-52.59	2	6	1	65	456.563	7	↓ MOL2 SDF SMILES Flexibase

15936788

Analogs

15936789

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Popular Name: ethyl ethyl

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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)	4.33	12.93	-15.26	0	6	0	69	485.005	5	↓ MOL2 SDF SMILES Flexibase

15936789

Analogs

15936788

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Popular Name: ethyl ethyl

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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)	4.33	12.94	-16.31	0	6	0	69	485.005	5	↓ MOL2 SDF SMILES Flexibase

15936790

Analogs

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Popular Name: 2-[(2E)-2-[(2-chlorophenyl)methylene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-morpholinopropyl)acetamide 2-[(2E)-2-[(2-chlorophenyl)methy…

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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)	3.63	8.35	-14.17	1	6	0	64	472.01	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	10.62	-51.16	2	6	1	65	473.018	7	↓ MOL2 SDF SMILES Flexibase

15936791

Analogs

15936792
20180213
20180215

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Popular Name: (2Z)-2-[(3-methoxyphenyl)methylene]-4-methyl-3-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-benzoth (2Z)-2-[(3-methoxyphenyl)methyle…

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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)	3.32	7.74	-14.44	1	6	0	70	424.522	5	↓ MOL2 SDF SMILES Flexibase

15936792

Analogs

20180213
20180215
15936791

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3-methoxyphenyl)methylene]-4-methyl-3-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-benzoth (2Z)-2-[(3-methoxyphenyl)methyle…

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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)	3.32	7.76	-14.44	1	6	0	70	424.522	5	↓ MOL2 SDF SMILES Flexibase

15936793

Analogs

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Popular Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylene]-4-methyl-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one (2Z)-2-[(3,4-dimethoxyphenyl)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)	2.74	9.22	-17.71	0	6	0	61	424.522	4	↓ MOL2 SDF SMILES Flexibase

15936815

Analogs

20180176

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.81	9.73	-19.44	1	8	0	90	495.601	6	↓ MOL2 SDF SMILES Flexibase

15936816

Analogs

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Popular Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylene]-4-methyl-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-1,4-benzothiazine (2Z)-2-[(3,4-dimethoxyphenyl)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)	3.26	10.6	-54.55	2	7	1	74	482.626	8	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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