ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36634115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-2,5-dimethyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)furan-3-carboxamide (NE)-2,5-dimethyl-N-(7-methyl-[1…

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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)	3.64	5.4	-11.55	0	6	0	66	330.365	1	↓ MOL2 SDF SMILES Flexibase

36634116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1H-indole-3-carboxamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	4.40	6.85	-15.74	1	6	0	69	351.387	1	↓ MOL2 SDF SMILES Flexibase

36634117

Analogs

36634118
36634119
36634120

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R,3R)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2R,3R)-3-methyl-N-(7-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)	4.04	7.33	-14.59	0	7	0	71	384.413	1	↓ MOL2 SDF SMILES Flexibase

36634118

Analogs

36634119
36634120
36634117

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R,3S)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2R,3S)-3-methyl-N-(7-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)	4.04	7.43	-12.72	0	7	0	71	384.413	1	↓ MOL2 SDF SMILES Flexibase

36634119

Analogs

36634120
36634118
36634117

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S,3R)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2S,3R)-3-methyl-N-(7-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)	4.04	7.56	-12.15	0	7	0	71	384.413	1	↓ MOL2 SDF SMILES Flexibase

36634120

Analogs

36634118
36634119
36634117

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S,3S)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2S,3S)-3-methyl-N-(7-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)	4.04	7.47	-13.37	0	7	0	71	384.413	1	↓ MOL2 SDF SMILES Flexibase

36634121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-2-chloro-4-fluoro-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (NZ)-2-chloro-4-fluoro-N-(7-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)	5.02	7.43	-9.3	0	5	0	53	364.785	1	↓ MOL2 SDF SMILES Flexibase

36634122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-2-(2-chlorophenyl)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide (NZ)-2-(2-chlorophenyl)-N-(7-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)	4.97	7.79	-10.27	0	5	0	53	360.822	2	↓ MOL2 SDF SMILES Flexibase

36634123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-4-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiadiazole-5-carboxamide (NZ)-4-methyl-N-(7-methyl-[1,3]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)	3.30	3.8	-8.77	0	7	0	79	334.382	1	↓ MOL2 SDF SMILES Flexibase

36634124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-5-phenyl-isoxazole-3-carboxamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	4.89	7.24	-11.9	0	7	0	79	379.397	2	↓ MOL2 SDF SMILES Flexibase

36634125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yliden (NZ)-2-(1,3-dimethyl-2,6-dioxo-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)	2.29	7.47	-18.7	0	11	0	115	428.43	2	↓ MOL2 SDF SMILES Flexibase

36634127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoxaline-6-carboxamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	4.02	5.29	-14.16	0	7	0	79	364.386	1	↓ MOL2 SDF SMILES Flexibase

36634129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-3-methoxy-1-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)pyrazole-4-carbox (NZ)-3-methoxy-1-methyl-N-(7-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)	2.80	2.73	-17.24	0	8	0	80	346.368	2	↓ MOL2 SDF SMILES Flexibase

36634130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-[methyl(methylsulfonyl)amino]acet (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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	1.87	-12.76	0	8	0	90	357.413	3	↓ MOL2 SDF SMILES Flexibase

36634132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-2-(3,5-dimethylpyrazol-1-yl)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetami (NZ)-2-(3,5-dimethylpyrazol-1-yl…

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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)	3.05	5.81	-14.3	0	7	0	71	344.396	2	↓ MOL2 SDF SMILES Flexibase

36634134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-2-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)imidazo[1,2-a]pyridine-3-ca (NZ)-2-methyl-N-(7-methyl-[1,3]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)	4.07	8.27	-16.11	0	7	0	70	366.402	1	↓ MOL2 SDF SMILES Flexibase

36634136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetam (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	3.47	7.25	-18.08	0	8	0	88	383.385	2	↓ MOL2 SDF SMILES Flexibase

36634137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-5-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-phenyl-pyrazole-4-carbox (NZ)-5-methyl-N-(7-methyl-[1,3]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)	4.12	8.27	-12.33	0	7	0	71	392.44	2	↓ MOL2 SDF SMILES Flexibase

36634141

Analogs

36634150
4255129
4255401
4255411
4255468

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	1.68	6.23	-16.39	0	8	0	84	317.33	2	↓ MOL2 SDF SMILES Flexibase

36634143

Analogs

36634146
36634148
36634179
4255129
12063719

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-1-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)imidazole-2-carboxamide (NZ)-1-methyl-N-(7-methyl-[1,3]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)	2.41	5.05	-13.45	0	7	0	71	316.342	1	↓ MOL2 SDF SMILES Flexibase

36634146

Analogs

36634143

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoxaline-2-carboxamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	4.28	5.07	-13.21	0	7	0	79	364.386	1	↓ MOL2 SDF SMILES Flexibase

36634148

Analogs

36634176
36634143

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)pyrazine-2-carboxamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	2.78	3.02	-12.25	0	7	0	79	314.326	1	↓ MOL2 SDF SMILES Flexibase

36634150

Analogs

36634141

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)cyclobutanecarboxamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	3.58	5.67	-8.73	0	5	0	53	290.344	1	↓ MOL2 SDF SMILES Flexibase

36634151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-nitro-4-(1-piperidyl)benzamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	5.14	10.91	-13.28	0	9	0	102	440.481	3	↓ MOL2 SDF SMILES Flexibase

36634152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-morpholino-3-nitro-benzamide (NZ)-N-(7-methyl-[1,3]dioxolo[4,…

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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)	4.08	8.5	-15.22	0	10	0	111	442.453	3	↓ MOL2 SDF SMILES Flexibase

36634153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,4-dimethyl-thiazole-5-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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	6.08	-11.58	0	6	0	66	361.448	2	↓ MOL2 SDF SMILES Flexibase

36634154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,5-dimethyl-furan-3-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	4.01	7.06	-10.52	0	6	0	66	344.392	2	↓ MOL2 SDF SMILES Flexibase

36634155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1H-indole-3-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	4.77	7.59	-15.52	1	6	0	69	365.414	2	↓ MOL2 SDF SMILES Flexibase

36634156

Analogs

36634157
36634158
36634159

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2S,3S)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2S,3S)-N-(7-ethyl-[1,3]dioxo…

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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)	4.42	8.86	-13.46	0	7	0	71	398.44	2	↓ MOL2 SDF SMILES Flexibase

36634157

Analogs

36634158
36634159
36634156

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2S,3R)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2S,3R)-N-(7-ethyl-[1,3]dioxo…

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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)	4.42	8.98	-12.38	0	7	0	71	398.44	2	↓ MOL2 SDF SMILES Flexibase

36634158

Analogs

36634159
36634156
36634157

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2R,3S)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2R,3S)-N-(7-ethyl-[1,3]dioxo…

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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)	4.42	8.96	-12.31	0	7	0	71	398.44	2	↓ MOL2 SDF SMILES Flexibase

36634159

Analogs

36634156
36634157
36634158

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2R,3R)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2R,3R)-N-(7-ethyl-[1,3]dioxo…

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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)	4.42	8.88	-13.47	0	7	0	71	398.44	2	↓ MOL2 SDF SMILES Flexibase

36634160

Analogs

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Popular Name: (NZ)-2-chloro-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-fluoro-benzamide (NZ)-2-chloro-N-(7-ethyl-[1,3]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)	5.39	8.19	-9.06	0	5	0	53	378.812	2	↓ MOL2 SDF SMILES Flexibase

36634161

Analogs

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Popular Name: (NZ)-2-(2-chlorophenyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide (NZ)-2-(2-chlorophenyl)-N-(7-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)	5.35	8.53	-10.15	0	5	0	53	374.849	3	↓ MOL2 SDF SMILES Flexibase

36634162

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-methyl-thiadiazole-5-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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	4.56	-8.59	0	7	0	79	348.409	2	↓ MOL2 SDF SMILES Flexibase

36634163

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-5-phenyl-isoxazole-3-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	5.27	7.99	-11.86	0	7	0	79	393.424	3	↓ MOL2 SDF SMILES Flexibase

36634164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene (NZ)-2-(1,3-dimethyl-2,6-dioxo-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)	2.66	8.22	-18.61	0	11	0	115	442.457	3	↓ MOL2 SDF SMILES Flexibase

36634165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoxaline-6-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	4.39	6.04	-13.95	0	7	0	79	378.413	2	↓ MOL2 SDF SMILES Flexibase

36634166

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-methoxy-1-methyl-pyrazole-4-carbox (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	3.18	3.48	-17.11	0	8	0	80	360.395	3	↓ MOL2 SDF SMILES Flexibase

36634167

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-[methyl(methylsulfonyl)amino]aceta (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	2.32	2.62	-12.55	0	8	0	90	371.44	4	↓ MOL2 SDF SMILES Flexibase

36634168

Analogs

38506086
13704455
13704348
13700127
13704459

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-2-(3,5-dimethylpyrazol-1-yl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamid (NZ)-2-(3,5-dimethylpyrazol-1-yl…

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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	6.54	-14.22	0	7	0	71	358.423	3	↓ MOL2 SDF SMILES Flexibase

36634170

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-imidazo[1,2-a]pyridine-3-ca (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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	9.03	-15.87	0	7	0	70	380.429	2	↓ MOL2 SDF SMILES Flexibase

36634171

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetami (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	3.84	7.98	-17.98	0	8	0	88	397.412	3	↓ MOL2 SDF SMILES Flexibase

36634172

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-5-methyl-1-phenyl-pyrazole-4-carboxa (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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	9.07	-12.12	0	7	0	71	406.467	3	↓ MOL2 SDF SMILES Flexibase

36634174

Analogs

12063528
5183481

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	2.06	6.98	-16.05	0	8	0	84	331.357	3	↓ MOL2 SDF SMILES Flexibase

36634176

Analogs

36634178
36634179
38875931
12063720
12063528

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-methyl-imidazole-2-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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	5.81	-13.4	0	7	0	71	330.369	2	↓ MOL2 SDF SMILES Flexibase

36634178

Analogs

36634176

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoxaline-2-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	4.66	5.83	-13.12	0	7	0	79	378.413	2	↓ MOL2 SDF SMILES Flexibase

36634179

Analogs

36634143
36634176

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)pyrazine-2-carboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	3.16	3.77	-12.15	0	7	0	79	328.353	2	↓ MOL2 SDF SMILES Flexibase

36634180

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)cyclobutanecarboxamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	3.95	6.42	-8.59	0	5	0	53	304.371	2	↓ MOL2 SDF SMILES Flexibase

36634181

Analogs

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Popular Name: (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-nitro-4-(1-piperidyl)benzamide (NZ)-N-(7-ethyl-[1,3]dioxolo[4,5…

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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)	5.52	11.68	-13.17	0	9	0	102	454.508	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 95430
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 = 95430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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