ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35896894

Analogs

35896896
35896897
35896898

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-isobutyl-2-[[(1S)-1-(m-to…

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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)	4.76	12.52	-22.52	1	5	0	59	422.569	7	↓ MOL2 SDF SMILES Flexibase

35896896

Analogs

35896897
35896898
35896894

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-isobutyl-2-[[(1R)-1-(m-to…

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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)	4.76	12.37	-19.72	1	5	0	59	422.569	7	↓ MOL2 SDF SMILES Flexibase

35896897

Analogs

35896898
35896894
35896896

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-isobutyl-2-[[(1S)-1-(m-to…

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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)	4.76	12.51	-22.66	1	5	0	59	422.569	7	↓ MOL2 SDF SMILES Flexibase

35896898

Analogs

35896894
35896896
35896897

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-isobutyl-2-[[(1R)-1-(m-to…

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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)	4.76	12.3	-20.23	1	5	0	59	422.569	7	↓ MOL2 SDF SMILES Flexibase

35896900

Analogs

35896902
35896904
35896906

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methoxyethyl)-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propana (2S)-N-(2-methoxyethyl)-2-[[(1S)…

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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	10.09	-23	1	6	0	68	424.541	8	↓ MOL2 SDF SMILES Flexibase

35896902

Analogs

35896904
35896906
35896900

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methoxyethyl)-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propana (2S)-N-(2-methoxyethyl)-2-[[(1R)…

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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	9.94	-20.33	1	6	0	68	424.541	8	↓ MOL2 SDF SMILES Flexibase

35896904

Analogs

35896906
35896900
35896902

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methoxyethyl)-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propana (2R)-N-(2-methoxyethyl)-2-[[(1S)…

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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	10.07	-23.13	1	6	0	68	424.541	8	↓ MOL2 SDF SMILES Flexibase

35896906

Analogs

35896900
35896902
35896904

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methoxyethyl)-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propana (2R)-N-(2-methoxyethyl)-2-[[(1R)…

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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	9.86	-20.75	1	6	0	68	424.541	8	↓ MOL2 SDF SMILES Flexibase

35896921

Analogs

35896922
35896924
35896925
35896930
35896931

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-isopropyl-2-[[(1S)-1-(m-t…

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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)	4.31	11.82	-22.92	1	5	0	59	408.542	6	↓ MOL2 SDF SMILES Flexibase

35896922

Analogs

35896924
35896925
35861143
35861145
35861147

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-isopropyl-2-[[(1R)-1-(m-t…

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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)	4.31	11.67	-20.12	1	5	0	59	408.542	6	↓ MOL2 SDF SMILES Flexibase

35896924

Analogs

35896925
35861143
35861145
35861147
35861150

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-isopropyl-2-[[(1S)-1-(m-t…

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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)	4.31	11.8	-23.15	1	5	0	59	408.542	6	↓ MOL2 SDF SMILES Flexibase

35896925

Analogs

35861143
35861145
35861147
35861150
35896921

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-isopropyl-2-[[(1R)-1-(m-t…

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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)	4.31	11.59	-20.63	1	5	0	59	408.542	6	↓ MOL2 SDF SMILES Flexibase

35896930

Analogs

35896931
35896932
35896933
34717027
34717028

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-propanamide (2R)-2-[[(1S)-1-(m-tolyl)-2-prop…

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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)	4.52	11.74	-17.27	1	5	0	59	408.542	7	↓ MOL2 SDF SMILES Flexibase

35896931

Analogs

35896932
35896933
35896930
34717027
34717028

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-propanamide (2S)-2-[[(1S)-1-(m-tolyl)-2-prop…

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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)	4.52	11.79	-22.63	1	5	0	59	408.542	7	↓ MOL2 SDF SMILES Flexibase

35896932

Analogs

35896933
35896930
35896931
34717027
34717028

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-propanamide (2R)-2-[[(1R)-1-(m-tolyl)-2-prop…

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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)	4.52	11.56	-20.46	1	5	0	59	408.542	7	↓ MOL2 SDF SMILES Flexibase

35896933

Analogs

35896930
35896931
35896932
34717027
34717028

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-propanamide (2S)-2-[[(1R)-1-(m-tolyl)-2-prop…

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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)	4.52	11.6	-20.12	1	5	0	59	408.542	7	↓ MOL2 SDF SMILES Flexibase

35896987

Analogs

35896989
35896992
35896994
34708126
34708127

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-butanamide (2R)-2-[[(1S)-1-(m-tolyl)-2-prop…

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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	12.34	-16.94	1	5	0	59	422.569	8	↓ MOL2 SDF SMILES Flexibase

35896989

Analogs

34708126
34708127
34708128
34708129
34717043

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-butanamide (2S)-2-[[(1S)-1-(m-tolyl)-2-prop…

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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	12.33	-22.47	1	5	0	59	422.569	8	↓ MOL2 SDF SMILES Flexibase

35896992

Analogs

34708126
34708127
34708128
34708129
34717043

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-butanamide (2R)-2-[[(1R)-1-(m-tolyl)-2-prop…

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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	12.18	-20.43	1	5	0	59	422.569	8	↓ MOL2 SDF SMILES Flexibase

35896994

Analogs

34708126
34708127
34708128
34708129
34717043

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-butanamide (2S)-2-[[(1R)-1-(m-tolyl)-2-prop…

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Activity (Go SEA)

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	12.21	-20.1	1	5	0	59	422.569	8	↓ MOL2 SDF SMILES Flexibase

35897045

Analogs

35897046

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-(2-methoxyethyl)-2-[[(1S)-1-(m…

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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	9.46	-23.15	1	6	0	68	410.514	8	↓ MOL2 SDF SMILES Flexibase

35897046

Analogs

35897045

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-(2-methoxyethyl)-2-[[(1R)-1-(m…

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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	9.3	-20.73	1	6	0	68	410.514	8	↓ MOL2 SDF SMILES Flexibase

35897047

Analogs

35897048
35861065
35861068
35861075
35861077

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-ethyl-2-[[(1S)-1-(m-tolyl)-2-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)	3.65	10.39	-22.97	1	5	0	59	380.488	6	↓ MOL2 SDF SMILES Flexibase

35897048

Analogs

35861065
35861068
35861075
35861077
35861083

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-ethyl-2-[[(1R)-1-(m-tolyl)-2-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)	3.65	10.23	-20.52	1	5	0	59	380.488	6	↓ MOL2 SDF SMILES Flexibase

19726639

Analogs

19726640

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-7-methoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1R)-7-methoxy-1-[2-(trifluorome…

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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)	4.15	6.66	-7.67	1	2	0	21	307.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	8.04	-44.94	2	2	1	26	308.323	3	↓ MOL2 SDF SMILES Flexibase

19726640

Analogs

19726639

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-7-methoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1S)-7-methoxy-1-[2-(trifluorome…

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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)	4.15	6.86	-6.74	1	2	0	21	307.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	8.04	-44.92	2	2	1	26	308.323	3	↓ MOL2 SDF SMILES Flexibase

19726641

Analogs

19726642

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-7-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1S)-7-methoxy-1-[4-(trifluorome…

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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)	4.20	7.1	-5.47	1	2	0	21	307.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.47	-51.05	2	2	1	26	308.323	3	↓ MOL2 SDF SMILES Flexibase

19726642

Analogs

19726641

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-7-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1R)-7-methoxy-1-[4-(trifluorome…

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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)	4.20	7.32	-5.67	1	2	0	21	307.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.47	-50.97	2	2	1	26	308.323	3	↓ MOL2 SDF SMILES Flexibase

19726643

Analogs

19726644

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1R)-6,7-dimethoxy-1-[2-(trifluo…

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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)	3.74	6.58	-9.12	1	3	0	30	337.341	4	↓ MOL2 SDF SMILES Flexibase

19726644

Analogs

19726643

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1S)-6,7-dimethoxy-1-[2-(trifluo…

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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)	3.74	6.78	-8.33	1	3	0	30	337.341	4	↓ MOL2 SDF SMILES Flexibase

19726645

Analogs

19726646

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6,7-dimethoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1S)-6,7-dimethoxy-1-[4-(trifluo…

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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)	3.79	7.02	-7.88	1	3	0	30	337.341	4	↓ MOL2 SDF SMILES Flexibase

19726646

Analogs

19726645

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6,7-dimethoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1R)-6,7-dimethoxy-1-[4-(trifluo…

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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)	3.79	7.24	-8.06	1	3	0	30	337.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.4	-55.73	2	3	1	35	338.349	4	↓ MOL2 SDF SMILES Flexibase

19726647

Analogs

19726648

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1R)-1-[2-(trifluoromethyl)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)	4.11	7.53	-4.17	1	1	0	12	277.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	8.84	-32.21	2	1	1	17	278.297	2	↓ MOL2 SDF SMILES Flexibase

19726648

Analogs

19726647

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1S)-1-[2-(trifluoromethyl)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)	4.11	7.89	-4.32	1	1	0	12	277.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	8.85	-32.15	2	1	1	17	278.297	2	↓ MOL2 SDF SMILES Flexibase

19726649

Analogs

19726650

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1S)-1-[4-(trifluoromethyl)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)	4.16	8.01	-3.93	1	1	0	12	277.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.16	-48.45	2	1	1	17	278.297	2	↓ MOL2 SDF SMILES Flexibase

19726650

Analogs

19726649

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (1R)-1-[4-(trifluoromethyl)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)	4.16	7.78	-3.72	1	1	0	12	277.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.15	-48.41	2	1	1	17	278.297	2	↓ MOL2 SDF SMILES Flexibase

36113937

Analogs

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)	4.02	9.36	-8.72	0	4	0	39	311.381	4	↓ MOL2 SDF SMILES Flexibase

36113938

Analogs

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)	4.02	9.01	-8.35	0	4	0	39	311.381	4	↓ MOL2 SDF SMILES Flexibase

36114407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone 1-[(1S)-6-methoxy-1-phenyl-3,4-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)	2.91	8.55	-11.38	0	3	0	30	281.355	2	↓ MOL2 SDF SMILES Flexibase

36114409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone 1-[(1R)-6-methoxy-1-phenyl-3,4-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)	2.91	8.39	-9.93	0	3	0	30	281.355	2	↓ MOL2 SDF SMILES Flexibase

20494129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,6-difluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (1R)-1-(2,6-difluorophenyl)-6,7-…

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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)	3.12	6.17	-8.69	1	3	0	30	305.324	3	↓ MOL2 SDF SMILES Flexibase

20494132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,6-difluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (1S)-1-(2,6-difluorophenyl)-6,7-…

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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)	3.12	6.57	-9.28	1	3	0	30	305.324	3	↓ MOL2 SDF SMILES Flexibase

20494138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]benzonitrile 4-[(1S)-6,7-dimethoxy-1,2,3,4-te…

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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)	2.64	6.4	-10.19	1	4	0	54	294.354	3	↓ MOL2 SDF SMILES Flexibase

20494141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]benzonitrile 4-[(1R)-6,7-dimethoxy-1,2,3,4-te…

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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)	2.64	6.64	-10.35	1	4	0	54	294.354	3	↓ MOL2 SDF SMILES Flexibase

20494163

Analogs

39308540
39308542

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.06	6.67	-10.69	1	5	0	57	327.38	5	↓ MOL2 SDF SMILES Flexibase

20494165

Analogs

39308540
39308542

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.06	6.94	-10.99	1	5	0	57	327.38	5	↓ MOL2 SDF SMILES Flexibase

20494205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoic 4-[(1S)-6,7-dimethoxy-1,2,3,4-te…

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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	5.64	-55.15	1	5	-1	71	312.345	4	↓ MOL2 SDF SMILES Flexibase

20494207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoic 4-[(1R)-6,7-dimethoxy-1,2,3,4-te…

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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	5.87	-55.74	1	5	-1	71	312.345	4	↓ MOL2 SDF SMILES Flexibase

20494237

Analogs

25143108
25143110
25150776
25150779

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-chloro-6-fluoro-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (1R)-1-(2-chloro-6-fluoro-phenyl…

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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	6.55	-8.19	1	3	0	30	321.779	3	↓ MOL2 SDF SMILES Flexibase

20494239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-chloro-6-fluoro-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (1S)-1-(2-chloro-6-fluoro-phenyl…

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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	6.91	-8.86	1	3	0	30	321.779	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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