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ZINC Item

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20120569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitril 3-[2-(3,4-dihydroxyphenyl)-2-oxo…

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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	6.69	-15.97	2	5	0	94	368.458	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.49	-52.36	1	5	-1	97	367.45	5	↓ MOL2 SDF SMILES Flexibase

19995095

Analogs

19939189

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropylsulfanyl-1-(1-piperidyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-isopropylsulfanyl-1-(1-piperid…

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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)	4.55	11.16	-4.15	0	3	0	40	315.486	3	↓ MOL2 SDF SMILES Flexibase

22686525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(2,5-difluorophenyl)-3-ethylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop- (E)-1-(2,5-difluorophenyl)-3-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)	-0.52	11.5	-31.31	1	3	1	33	375.464	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	11.96	-37.31	1	3	0	33	374.456	5	↓ MOL2 SDF SMILES Flexibase

22686973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-ethylamino-1-(5-methyl-2-thienyl)-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop- (E)-3-ethylamino-1-(5-methyl-2-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)	-0.65	11.97	-39.02	1	3	0	33	358.532	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.65	11.66	-31.22	1	3	1	33	359.54	5	↓ MOL2 SDF SMILES Flexibase

22687426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(allylamino)-1-(3,4-difluorophenyl)-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)pro (Z)-3-(allylamino)-1-(3,4-difluo…

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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)	-0.25	12.02	-30.25	1	3	1	33	387.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	12.5	-19.15	1	3	0	33	386.467	6	↓ MOL2 SDF SMILES Flexibase

22687508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(allylamino)-1-(2,5-difluorophenyl)-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)pro (Z)-3-(allylamino)-1-(2,5-difluo…

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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)	-0.25	12.04	-25.6	1	3	1	33	387.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	12.51	-20.07	1	3	0	33	386.467	6	↓ MOL2 SDF SMILES Flexibase

22687656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(allylamino)-1-(2,5-dimethylphenyl)-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)pro (Z)-3-(allylamino)-1-(2,5-dimeth…

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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)	0.32	12.87	-24.68	1	3	1	33	379.549	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	13.34	-17.87	1	3	0	33	378.541	6	↓ MOL2 SDF SMILES Flexibase

22687950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(allylamino)-1-(5-methyl-2-thienyl)-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)pro (Z)-3-(allylamino)-1-(5-methyl-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)	-0.39	12.72	-19.79	1	3	0	33	370.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	12.26	-25.24	1	3	1	33	371.551	6	↓ MOL2 SDF SMILES Flexibase

22733553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(2,4-dichlorophenyl)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop (E)-1-(2,4-dichlorophenyl)-3-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)	0.13	11.63	-32.55	1	3	1	33	394.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	12.09	-33.79	1	3	0	33	393.339	4	↓ MOL2 SDF SMILES Flexibase

22733986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(3,4-dichlorophenyl)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop (E)-1-(3,4-dichlorophenyl)-3-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)	0.13	11.55	-33.43	1	3	1	33	394.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	12.02	-34.13	1	3	0	33	393.339	4	↓ MOL2 SDF SMILES Flexibase

22734150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(3,4-difluorophenyl)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop (E)-1-(3,4-difluorophenyl)-3-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)	-0.90	10.7	-35.38	1	3	1	33	361.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.90	11.17	-35.3	1	3	0	33	360.429	4	↓ MOL2 SDF SMILES Flexibase

22734206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(2,4,5-trimethylphenyl)p (E)-3-methylamino-3-sulfanyl-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)	0.05	12.29	-28.05	1	3	1	33	367.538	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	12.76	-33.98	1	3	0	33	366.53	4	↓ MOL2 SDF SMILES Flexibase

22734250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(2,5-difluorophenyl)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop (E)-1-(2,5-difluorophenyl)-3-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)	-0.90	10.75	-30.98	1	3	1	33	361.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.90	11.21	-35.22	1	3	0	33	360.429	4	↓ MOL2 SDF SMILES Flexibase

22734440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-1-(4-ethoxyphenyl)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop-2-e (Z)-1-(4-ethoxyphenyl)-3-methyla…

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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)	-0.72	10.75	-27.51	1	4	1	42	369.51	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	11.22	-20.51	1	4	0	42	368.502	6	↓ MOL2 SDF SMILES Flexibase

22734479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(4-isopropylphenyl)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop- (E)-1-(4-isopropylphenyl)-3-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)	0.36	12.53	-28.11	1	3	1	33	367.538	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	13.01	-34.9	1	3	0	33	366.53	5	↓ MOL2 SDF SMILES Flexibase

22734691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-1-(4-ethylphenyl)-3-methylamino-3-sulfanyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)prop-2-en (Z)-1-(4-ethylphenyl)-3-methylam…

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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)	-0.24	11.99	-25.39	1	3	1	33	353.511	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	12.45	-19.67	1	3	0	33	352.503	5	↓ MOL2 SDF SMILES Flexibase

57940040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(p-tolylmethyl)-5,6,7,8-tetrahydroisoquinolin-2-ium 2-(p-tolylmethyl)-5,6,7,8-tetrah…

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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)	-0.33	11.79	-29.13	0	1	1	4	238.354	2	↓ MOL2 SDF SMILES Flexibase

57940055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-methylphenoxy)ethyl]-5,6,7,8-tetrahydroisoquinolin-2-ium 2-[2-(3-methylphenoxy)ethyl]-5,6…

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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)	-0.26	11.36	-30.34	0	2	1	13	268.38	4	↓ MOL2 SDF SMILES Flexibase

57940094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(o-tolylmethyl)-5,6,7,8-tetrahydroisoquinolin-2-ium 2-(o-tolylmethyl)-5,6,7,8-tetrah…

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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)	-0.37	11.39	-28.72	0	1	1	4	238.354	2	↓ MOL2 SDF SMILES Flexibase

59110527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-1-amino-N-[(1S)-1-[4-(4-carbamoylphenyl)-5-chloro-1H-imidazol-2-yl]-2-phenyl-ethyl]-5,6,7,8-tet (6R)-1-amino-N-[(1S)-1-[4-(4-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)	3.39	8.21	-49.1	7	8	1	141	516.025	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.73	-18.25	6	8	0	140	515.017	7	↓ MOL2 SDF SMILES Flexibase

59110528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-1-amino-N-[(1S)-1-[4-(4-carbamoylphenyl)-5-chloro-1H-imidazol-2-yl]-2-phenyl-ethyl]-5,6,7,8-tet (6S)-1-amino-N-[(1S)-1-[4-(4-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)	3.39	8.32	-48.63	7	8	1	141	516.025	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.92	-19.71	6	8	0	140	515.017	7	↓ MOL2 SDF SMILES Flexibase

60511436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium 2-[[1-[4-chloro-2-(trifluorometh…

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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)	-0.30	12.11	-40.98	0	5	1	47	394.808	4	↓ MOL2 SDF SMILES Flexibase

539364

Analogs

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Popular Name: 3-Mercapto-1-phenethyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile 3-Mercapto-1-phenethyl-5,6,7,8-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)	4.69	0.08	-50.97	0	2	-1	36	293.415	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.69	0.16	-26.43	1	2	0	37	294.423	3	↓ MOL2 SDF SMILES Flexibase

947952

Analogs

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Popular Name: 3-[[2-(2,4-dichlorophenyl)-2-keto-ethyl]thio]-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-[[2-(2,4-dichlorophenyl)-2-ket…

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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)	5.33	1.34	-13.09	0	3	0	53	391.323	4	↓ MOL2 SDF SMILES Flexibase

947953

Analogs

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Popular Name: N-(4-bromophenyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]acetamide N-(4-bromophenyl)-2-[(4-cyano-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)	4.51	-0.62	-13.91	1	4	0	65	416.344	4	↓ MOL2 SDF SMILES Flexibase

947954

Analogs

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Popular Name: 3-[(2,6-dichlorobenzyl)thio]-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-[(2,6-dichlorobenzyl)thio]-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)	5.75	1.22	-8.54	0	2	0	36	363.313	3	↓ MOL2 SDF SMILES Flexibase

947955

Analogs

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Popular Name: 3-[(2,4-dichlorobenzyl)thio]-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-[(2,4-dichlorobenzyl)thio]-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)	5.77	1.23	-7.48	0	2	0	36	363.313	3	↓ MOL2 SDF SMILES Flexibase

947956

Analogs

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Popular Name: 3-[(3,4-dichlorobenzyl)thio]-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-[(3,4-dichlorobenzyl)thio]-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)	5.77	1.25	-7.86	0	2	0	36	363.313	3	↓ MOL2 SDF SMILES Flexibase

947957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(2,4-dichlorophenyl)-2-keto-ethyl]thio]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-[[2-(2,4-dichlorophenyl)-2-ket…

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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)	5.90	1.48	-12.48	0	3	0	53	405.35	5	↓ MOL2 SDF SMILES Flexibase

13683374

Analogs

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Popular Name: 2-[(4-cyano-1-isopropyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]-N-(2-furylmethyl)acetamide 2-[(4-cyano-1-isopropyl-5,6,7,8-…

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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)	3.17	7.41	-15.01	1	6	0	88	353.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.14	-44.7	2	6	1	89	354.43	6	↓ MOL2 SDF SMILES Flexibase

1384131

Analogs

4052144

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-{[4-cyano-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3-isoquinolinyl]sulfanyl}acetate methyl 2-{[4-cyano-1-(4-methylph…

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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	11.36	-9.59	0	4	0	63	352.459	5	↓ MOL2 SDF SMILES Flexibase

4550353

Analogs

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Popular Name: 3-allylsulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-allylsulfanyl-1-ethyl-5,6,7,8-…

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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	1.99	-6.32	0	2	0	36	258.39	4	↓ MOL2 SDF SMILES Flexibase

69055527

Analogs

7761426
7761427

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-tert-butylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (2R)-N-(4-tert-butylphenyl)-2-(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)	0.50	12.14	-31.34	1	3	1	33	337.487	4	↓ MOL2 SDF SMILES Flexibase

55061826

Analogs

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Popular Name: N-benzyl-N-cyclopropyl-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide N-benzyl-N-cyclopropyl-2-(5,6,7,…

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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)	-1.25	12.78	-32.63	0	3	1	24	321.444	5	↓ MOL2 SDF SMILES Flexibase

55061829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenyl-3-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide N-phenyl-3-(5,6,7,8-tetrahydrois…

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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)	0.09	13.11	-36.42	1	3	1	33	343.45	4	↓ MOL2 SDF SMILES Flexibase

55061831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-isopentyloxyethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide N-(2-isopentyloxyethyl)-2-(5,6,7…

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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)	-1.63	8.85	-32.58	1	4	1	42	305.442	8	↓ MOL2 SDF SMILES Flexibase

55061877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzyl-4-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-ylmethyl)thiazole 2-benzyl-4-(5,6,7,8-tetrahydrois…

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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)	0.09	12.67	-28.52	0	2	1	17	321.469	4	↓ MOL2 SDF SMILES Flexibase

55061888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2,5-dimethyl-1-(o-tolyl)pyrrol-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone 1-[2,5-dimethyl-1-(o-tolyl)pyrro…

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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)	0.02	16.1	-31.24	0	3	1	26	359.493	4	↓ MOL2 SDF SMILES Flexibase

55061890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2,5-dimethyl-1-(m-tolyl)pyrrol-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone 1-[2,5-dimethyl-1-(m-tolyl)pyrro…

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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)	0.04	15.78	-31.46	0	3	1	26	359.493	4	↓ MOL2 SDF SMILES Flexibase

66054747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dichloro-6,6-dimethyl-7,8-dihydro-5H-isoquinoline-4-carbonitrile 1,3-dichloro-6,6-dimethyl-7,8-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)	4.20	7.06	-3.96	0	2	0	37	255.148	0	↓ MOL2 SDF SMILES Flexibase

66066307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(cyanomethylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-(cyanomethylsulfanyl)-1-(3,5-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)	3.17	11.12	-9.96	0	5	0	78	323.425	3	↓ MOL2 SDF SMILES Flexibase

66066657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetonylsulfanyl-1-hydrazino-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 3-acetonylsulfanyl-1-hydrazino-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)	1.58	6.01	-13.88	3	5	0	92	276.365	4	↓ MOL2 SDF SMILES Flexibase

66073759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-dimethylpyrazol-1-yl)-3-phenacylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 1-(3,5-dimethylpyrazol-1-yl)-3-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)	4.53	14.27	-12.82	0	5	0	72	402.523	5	↓ MOL2 SDF SMILES Flexibase

66074135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-cyano-1-hydrazino-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide 2-[(4-cyano-1-hydrazino-5,6,7,8-…

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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)	0.77	2.17	-15.18	5	6	0	118	277.353	4	↓ MOL2 SDF SMILES Flexibase

66166837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-hydrazino-3-phenacylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 1-hydrazino-3-phenacylsulfanyl-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)	3.19	8.98	-14.36	3	5	0	92	338.436	5	↓ MOL2 SDF SMILES Flexibase

67257827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide 1-methyl-3-methylsulfanyl-5,6,7,…

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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)	1.96	3.28	-10.11	2	3	0	56	236.34	2	↓ MOL2 SDF SMILES Flexibase

67257830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carboxamide 3-[2-(4-chlorophenyl)-2-oxo-ethy…

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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)	5.23	10.36	-13.8	2	4	0	73	436.964	6	↓ MOL2 SDF SMILES Flexibase

67425299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5,6,7,8-tetrahydroisoquinoline 3-chloro-5,6,7,8-tetrahydroisoqu…

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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)	2.90	5.63	-4.24	0	1	0	13	167.639	0	↓ MOL2 SDF SMILES Flexibase

49394315

Analogs

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Popular Name: 2-[(5-bromo-2-fluoro-phenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium 2-[(5-bromo-2-fluoro-phenyl)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)	0.13	11.66	-28.37	0	1	1	4	321.213	2	↓ MOL2 SDF SMILES Flexibase

49394318

Analogs

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Popular Name: 2-[(5-bromo-2-thienyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium 2-[(5-bromo-2-thienyl)methyl]-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)	0.06	10.96	-32	0	1	1	4	309.252	2	↓ MOL2 SDF SMILES Flexibase

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