ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

747030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(isobutyrylamino)-N-isopropyl-benzamide 2-(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)	3.53	-1.05	-14.26	2	5	0	61	379.504	5	↓ MOL2 SDF SMILES Flexibase

747036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-benzamide 5-acetamido-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)	2.44	-1.5	-15	2	5	0	61	351.45	4	↓ MOL2 SDF SMILES Flexibase

747044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-isopropyl-benzamide 2-(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)	4.38	-0.53	-13.45	2	5	0	61	407.558	6	↓ MOL2 SDF SMILES Flexibase

747080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropyl-5-[(2-methoxyacetyl)amino]benzamide 2-(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)	2.39	-1.62	-17.7	2	6	0	70	381.476	6	↓ MOL2 SDF SMILES Flexibase

61700729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-aniline 5-(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)	3.29	7.66	-4.74	2	2	0	29	238.334	1	↓ MOL2 SDF SMILES Flexibase

61701240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methyl-3-nitro-phenyl)-3,4-dihydro-1H-isoquinolin-5-amine 2-(4-methyl-3-nitro-phenyl)-3,4-…

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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)	3.20	8.32	-9.63	2	5	0	75	283.331	2	↓ MOL2 SDF SMILES Flexibase

35631287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-phenyl]ethanol (1S)-1-[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)	3.06	8.16	-5.81	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoro-phenyl]ethanol (1R)-1-[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)	3.06	8.18	-5.77	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethanol (1S)-1-[4-(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)	3.00	7.29	-5.17	1	2	0	23	253.345	2	↓ MOL2 SDF SMILES Flexibase

35631290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethanol (1R)-1-[4-(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)	3.00	7.24	-5.25	1	2	0	23	253.345	2	↓ MOL2 SDF SMILES Flexibase

35631291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoro-phenyl]ethanol (1S)-1-[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)	3.09	7.83	-4.07	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoro-phenyl]ethanol (1R)-1-[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)	3.09	7.85	-4.11	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-phenyl]ethanol (1S)-1-[4-(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)	3.09	7.79	-5.45	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-phenyl]ethanol (1R)-1-[4-(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)	3.09	7.75	-5.42	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

52856586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanamine [5-chloro-2-(3,4-dihydro-1H-isoq…

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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)	3.22	8.28	-48.53	3	2	1	31	273.787	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.85	-2.74	2	2	0	29	272.779	2	↓ MOL2 SDF SMILES Flexibase

52857663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarbothioamide 5-chloro-2-(3,4-dihydro-1H-isoqu…

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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	9.43	-8.28	2	2	0	29	302.83	2	↓ MOL2 SDF SMILES Flexibase

52858624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-benzonitrile 2-(5-amino-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)	3.23	8.49	-7.24	2	3	0	53	283.762	1	↓ MOL2 SDF SMILES Flexibase

52858626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-benzamide 2-(5-amino-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)	2.29	5.46	-7.71	4	4	0	72	301.777	2	↓ MOL2 SDF SMILES Flexibase

52859518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile 5-chloro-2-(3,4-dihydro-1H-isoqu…

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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	10.51	-6.62	0	2	0	27	268.747	1	↓ MOL2 SDF SMILES Flexibase

52859993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamidine 5-chloro-2-(3,4-dihydro-1H-isoqu…

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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)	2.42	7.89	-34.66	4	3	1	55	286.786	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	8.91	-3.71	3	3	0	53	285.778	2	↓ MOL2 SDF SMILES Flexibase

52860491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N'-hydroxy-benzamidine 5-chloro-2-(3,4-dihydro-1H-isoqu…

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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)	2.35	6.45	-5.49	3	4	0	62	301.777	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.74	-35.76	4	4	1	63	302.785	2	↓ MOL2 SDF SMILES Flexibase

52903949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarbothioamide 2-chloro-6-(3,4-dihydro-1H-isoqu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	9.32	-10.83	2	2	0	29	302.83	2	↓ MOL2 SDF SMILES Flexibase

52904068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)-N'-hydroxy-benzamidine 2-chloro-6-(3,4-dihydro-1H-isoqu…

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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	6.39	-6.21	3	4	0	62	301.777	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	6.35	-32.72	4	4	1	63	302.785	2	↓ MOL2 SDF SMILES Flexibase

52904712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzamidine 2-chloro-6-(3,4-dihydro-1H-isoqu…

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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	7.44	-31.04	4	3	1	55	286.786	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.58	-4.95	3	3	0	53	285.778	2	↓ MOL2 SDF SMILES Flexibase

52905950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-chloro-benzonitrile 2-(5-amino-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)	3.20	8.39	-9.53	2	3	0	53	283.762	1	↓ MOL2 SDF SMILES Flexibase

52905952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-chloro-benzamide 2-(5-amino-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)	2.27	4.7	-8.76	4	4	0	72	301.777	2	↓ MOL2 SDF SMILES Flexibase

71574023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoro-benzonitrile 2-(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)	3.28	10.07	-6.99	0	2	0	27	252.292	1	↓ MOL2 SDF SMILES Flexibase

71574300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethanamine 2-[4-(3,4-dihydro-1H-isoquinolin…

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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)	2.42	7.84	-45.33	3	2	1	31	253.369	3	↓ MOL2 SDF SMILES Flexibase

71598684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-phenyl]ethanamine 2-[4-(3,4-dihydro-1H-isoquinolin…

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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	9.3	-46.16	3	2	1	31	267.396	3	↓ MOL2 SDF SMILES Flexibase

58305129

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methoxy-benzamide 4-(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)	2.58	8.3	-13.27	1	4	0	42	282.343	3	↓ MOL2 SDF SMILES Flexibase

58343032

Analogs

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Popular Name: 3-fluoro-4-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile 3-fluoro-4-[(4R)-4-hydroxy-5,8-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)	2.30	6.56	-9.89	1	5	0	66	328.343	3	↓ MOL2 SDF SMILES Flexibase

58343033

Analogs

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Popular Name: 3-fluoro-4-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile 3-fluoro-4-[(4S)-4-hydroxy-5,8-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)	2.30	6.53	-11.06	1	5	0	66	328.343	3	↓ MOL2 SDF SMILES Flexibase

4168618

Analogs

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Popular Name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2-fluoro-4-nitro-aniline 5-(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)	4.26	1.31	-6.94	0	5	0	52	343.402	5	↓ MOL2 SDF SMILES Flexibase

62785768

Analogs

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Popular Name: 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-benzonitrile 2-(5-amino-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)	3.23	8.5	-6.69	2	3	0	53	283.762	1	↓ MOL2 SDF SMILES Flexibase

62785769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-benzamide 2-(5-amino-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)	2.29	5.45	-9.03	4	4	0	72	301.777	2	↓ MOL2 SDF SMILES Flexibase

62786748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanamine [4-chloro-2-(3,4-dihydro-1H-isoq…

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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)	3.22	8.27	-50.88	3	2	1	31	273.787	2	↓ MOL2 SDF SMILES Flexibase

62787520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic 4-chloro-2-(3,4-dihydro-1H-isoqu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	11.1	-46.75	0	3	-1	43	286.738	2	↓ MOL2 SDF SMILES Flexibase

62787943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarbothioamide 4-chloro-2-(3,4-dihydro-1H-isoqu…

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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	9.42	-9.8	2	2	0	29	302.83	2	↓ MOL2 SDF SMILES Flexibase

62788756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamidine 4-chloro-2-(3,4-dihydro-1H-isoqu…

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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)	2.42	7.89	-36.89	4	3	1	55	286.786	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	8.9	-4.74	3	3	0	53	285.778	2	↓ MOL2 SDF SMILES Flexibase

62789305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N'-hydroxy-benzamidine 4-chloro-2-(3,4-dihydro-1H-isoqu…

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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)	2.35	6.44	-4.61	3	4	0	62	301.777	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.75	-37.33	4	4	1	63	302.785	2	↓ MOL2 SDF SMILES Flexibase

62789828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile 4-chloro-2-(3,4-dihydro-1H-isoqu…

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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	10.52	-6.08	0	2	0	27	268.747	1	↓ MOL2 SDF SMILES Flexibase

62791311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-chloro-benzonitrile 4-(5-amino-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)	3.23	8.49	-6.52	2	3	0	53	283.762	1	↓ MOL2 SDF SMILES Flexibase

62791312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-chloro-benzamide 4-(5-amino-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)	2.29	4.9	-8.26	4	4	0	72	301.777	2	↓ MOL2 SDF SMILES Flexibase

62792825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methanamine [3-chloro-4-(3,4-dihydro-1H-isoq…

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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)	3.22	8.15	-48.64	3	2	1	31	273.787	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.75	-3.52	2	2	0	29	272.779	2	↓ MOL2 SDF SMILES Flexibase

62793573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile 3-chloro-4-(3,4-dihydro-1H-isoqu…

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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	10.51	-5.89	0	2	0	27	268.747	1	↓ MOL2 SDF SMILES Flexibase

62793935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)benzamidine 3-chloro-4-(3,4-dihydro-1H-isoqu…

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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)	2.42	8	-36.24	4	3	1	55	286.786	2	↓ MOL2 SDF SMILES Flexibase

62794378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N'-hydroxy-benzamidine 3-chloro-4-(3,4-dihydro-1H-isoqu…

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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)	2.35	6.8	-8.45	3	4	0	62	301.777	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.75	-37.35	4	4	1	63	302.785	2	↓ MOL2 SDF SMILES Flexibase

62795132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarbothioamide 3-chloro-4-(3,4-dihydro-1H-isoqu…

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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	9.34	-10.65	2	2	0	29	302.83	2	↓ MOL2 SDF SMILES Flexibase

62796043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic 3-chloro-4-(3,4-dihydro-1H-isoqu…

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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	10.67	-45.78	0	3	-1	43	286.738	2	↓ MOL2 SDF SMILES Flexibase

69489861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-cyano-2-fluoro-phenyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide N-[2-(4-cyano-2-fluoro-phenyl)-3…

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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)	2.45	9.07	-13.31	1	4	0	56	309.344	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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