ZINC 12

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	11.18	-13.18	0	5	0	42	368.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	10.66	-38.47	1	5	1	43	369.485	6	↓ MOL2 SDF SMILES Flexibase

52890211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-isopropylanilino)ethanone 1-(6,7-dimethoxy-3,4-dihydro-1H-…

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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)	3.08	10.15	-13.14	0	5	0	42	368.477	6	↓ MOL2 SDF SMILES Flexibase

20237541

Analogs

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Popular Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]methanesul N-[4-chloro-3-(trifluoromethyl)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)	3.66	8.82	-20.49	0	5	0	58	446.878	5	↓ MOL2 SDF SMILES Flexibase

20245106

Analogs

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Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[dimethylsulfamoyl-(4-fluorophenyl)amino]ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.33	7.63	-9.94	0	6	0	61	391.468	5	↓ MOL2 SDF SMILES Flexibase

12537516

Analogs

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Popular Name: 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]amino]benzonitrile 3-[[2-(3,4-dihydro-1H-isoquinoli…

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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)	2.27	8.22	-12.58	1	4	0	56	291.354	3	↓ MOL2 SDF SMILES Flexibase

57739388

Analogs

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Popular Name: (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyanilino)propan-1-one (2S)-1-(3,4-dihydro-1H-isoquinol…

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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)	3.54	7.66	-10.64	1	4	0	42	310.397	4	↓ MOL2 SDF SMILES Flexibase

57739395

Analogs

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Popular Name: (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyanilino)propan-1-one (2R)-1-(3,4-dihydro-1H-isoquinol…

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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)	3.54	7.81	-9.98	1	4	0	42	310.397	4	↓ MOL2 SDF SMILES Flexibase

58306138

Analogs

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Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	3.40	9.38	-8.1	1	3	0	32	294.398	4	↓ MOL2 SDF SMILES Flexibase

58306146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	3.36	9.05	-8.5	1	3	0	32	294.398	3	↓ MOL2 SDF SMILES Flexibase

58306148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methoxyanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.59	7.13	-9.56	1	4	0	42	296.37	4	↓ MOL2 SDF SMILES Flexibase

58306150

Analogs

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Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.80	9.7	-8.7	1	3	0	32	308.425	3	↓ MOL2 SDF SMILES Flexibase

58306154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.57	7.13	-10.83	1	4	0	42	296.37	4	↓ MOL2 SDF SMILES Flexibase

58306157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,6-dimethylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.40	9.09	-8.63	1	3	0	32	294.398	3	↓ MOL2 SDF SMILES Flexibase

58306162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-isopropylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	4.05	9.76	-7.98	1	3	0	32	308.425	4	↓ MOL2 SDF SMILES Flexibase

58306164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.96	8.5	-8.45	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

58306166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.94	8.64	-8.34	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

58306168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-ethylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	3.45	9.27	-8.13	1	3	0	32	294.398	4	↓ MOL2 SDF SMILES Flexibase

58306173

Analogs

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Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	3.36	9.15	-8.49	1	3	0	32	294.398	3	↓ MOL2 SDF SMILES Flexibase

58306174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.55	7.26	-10.76	1	4	0	42	296.37	4	↓ MOL2 SDF SMILES Flexibase

58306176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylanilino)ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	2.99	8.51	-8.35	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

58337622

Analogs

8060759
8061330

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(trifluoromethoxy)anilino]ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	3.51	7.62	-9.36	1	4	0	42	350.34	5	↓ MOL2 SDF SMILES Flexibase

58337922

Analogs

39304561
39304557

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Popular Name: dimethyl dimethyl

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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)	2.81	9.11	-12.08	1	7	0	85	382.416	7	↓ MOL2 SDF SMILES Flexibase

13680118

Analogs

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Popular Name: N-[(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl]-N-(2,5-dimethylphenyl)methanesulfo N-[(1R)-2-(3,4-dihydro-1H-isoqui…

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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	8.82	-11.11	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13680120

Analogs

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Popular Name: N-[(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl]-N-(2,5-dimethylphenyl)methanesulfo N-[(1S)-2-(3,4-dihydro-1H-isoqui…

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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	8.59	-21.78	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

52450165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(N,2,4-trimethylanilino)ethanone 1-(6,7-dimethoxy-3,4-dihydro-1H-…

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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	11.09	-13.02	0	5	0	42	368.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	10.75	-39.7	1	5	1	43	369.485	5	↓ MOL2 SDF SMILES Flexibase

55021085

Analogs

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Popular Name: 2-(3,4-difluoro-N-methyl-anilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-(3,4-difluoro-N-methyl-anilino…

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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)	3.04	9.89	-12.43	0	3	0	24	316.351	3	↓ MOL2 SDF SMILES Flexibase

55102007

Analogs

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Popular Name: N-butyl-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]amino]-N-methyl-benzenesulfonamide N-butyl-4-[[2-(3,4-dihydro-1H-is…

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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)	3.29	8.19	-14.36	1	6	0	70	415.559	8	↓ MOL2 SDF SMILES Flexibase

67630153

Analogs

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Popular Name: N-[(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl]-N-(3-fluorophenyl)methanesulfonami N-[(1S)-2-(3,4-dihydro-1H-isoqui…

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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)	2.63	7.29	-12.84	0	5	0	58	376.453	4	↓ MOL2 SDF SMILES Flexibase

67630154

Analogs

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Popular Name: N-[(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl]-N-(3-fluorophenyl)methanesulfonami N-[(1R)-2-(3,4-dihydro-1H-isoqui…

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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)	2.63	7.44	-16.42	0	5	0	58	376.453	4	↓ MOL2 SDF SMILES Flexibase

37823154

Analogs

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Popular Name: 2-anilino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-anilino-1-(7-hydroxy-3,4-dihyd…

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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)	2.03	4.97	-9.65	2	4	0	53	282.343	3	↓ MOL2 SDF SMILES Flexibase

42121156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(2,2,2-trifluoroethoxy)anilino]ethanone 1-(3,4-dihydro-1H-isoquinolin-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)	3.50	8.52	-12.17	1	4	0	42	364.367	6	↓ MOL2 SDF SMILES Flexibase

42121445

Analogs

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Popular Name: 2-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]amino]phenoxy]-N,N-diethyl-acetamide 2-[3-[[2-(3,4-dihydro-1H-isoquin…

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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)	2.67	10.59	-20.05	1	6	0	62	395.503	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations