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ZINC Item

Suppliers, Protomers, & Similar Substances

13008628

Analogs

13008630

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(2-fluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamid (3S)-2-(2-fluorophenyl)sulfonyl-…

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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	9.2	-15.85	1	6	0	76	454.523	6	↓ MOL2 SDF SMILES Flexibase

13008630

Analogs

13008628

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(2-fluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamid (3R)-2-(2-fluorophenyl)sulfonyl-…

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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	8.57	-13.25	1	6	0	76	454.523	6	↓ MOL2 SDF SMILES Flexibase

949180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-bromobenzyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-(4-bromobenzyl)-2-(4-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)	4.00	9.41	-12.12	1	6	0	76	515.429	6	↓ MOL2 SDF SMILES Flexibase

949182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-bromobenzyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-(4-bromobenzyl)-2-(4-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)	4.00	9.5	-11.66	1	6	0	76	515.429	6	↓ MOL2 SDF SMILES Flexibase

64972066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(4-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)	3.19	8.81	-12.95	1	6	0	76	436.533	6	↓ MOL2 SDF SMILES Flexibase

64972068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(4-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)	3.19	8.63	-12.38	1	6	0	76	436.533	6	↓ MOL2 SDF SMILES Flexibase

64972069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(2-ethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(2-e…

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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)	3.52	9.77	-12.67	1	6	0	76	450.56	7	↓ MOL2 SDF SMILES Flexibase

64972071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(2-ethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(2-e…

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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)	3.52	9.6	-13.39	1	6	0	76	450.56	7	↓ MOL2 SDF SMILES Flexibase

64972080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(4-e…

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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	10.95	-11.55	1	5	0	66	434.561	6	↓ MOL2 SDF SMILES Flexibase

64972081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(4-e…

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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	10.76	-11.22	1	5	0	66	434.561	6	↓ MOL2 SDF SMILES Flexibase

64972091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(3-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)	3.17	8.81	-13.92	1	6	0	76	436.533	6	↓ MOL2 SDF SMILES Flexibase

64972092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(3-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)	3.17	8.63	-12.27	1	6	0	76	436.533	6	↓ MOL2 SDF SMILES Flexibase

64972099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(2-c…

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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)	3.76	9.9	-12.59	1	5	0	66	440.952	5	↓ MOL2 SDF SMILES Flexibase

64972101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(2-c…

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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)	3.76	9.89	-11.56	1	5	0	66	440.952	5	↓ MOL2 SDF SMILES Flexibase

64972103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(4-c…

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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	10.08	-11.29	1	5	0	66	440.952	5	↓ MOL2 SDF SMILES Flexibase

64972104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(4-c…

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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	9.99	-11.41	1	5	0	66	440.952	5	↓ MOL2 SDF SMILES Flexibase

64972114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-benzyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-benzy…

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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)	3.13	9.51	-11.76	1	5	0	66	406.507	5	↓ MOL2 SDF SMILES Flexibase

64972116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-benzyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-benzy…

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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)	3.13	9.32	-11.43	1	5	0	66	406.507	5	↓ MOL2 SDF SMILES Flexibase

64972127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(4-dimethylaminophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(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)	3.24	9.93	-12.63	1	6	0	70	449.576	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	10.68	-88.85	2	6	0	71	450.584	6	↓ MOL2 SDF SMILES Flexibase

64972129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(4-dimethylaminophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(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)	3.24	9.74	-12.44	1	6	0	70	449.576	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	10.49	-90.12	2	6	0	71	450.584	6	↓ MOL2 SDF SMILES Flexibase

64972137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(benzenesulfonyl)-N-[(2,4…

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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)	3.17	8.13	-13.38	1	7	0	85	466.559	7	↓ MOL2 SDF SMILES Flexibase

64972140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(benzenesulfonyl)-N-[(2,4…

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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)	3.17	7.96	-14.39	1	7	0	85	466.559	7	↓ MOL2 SDF SMILES Flexibase

64972145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(4-chlorophenyl)sulfonyl-N-[(2-ethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(4-chlorophenyl)sulfonyl-…

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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	10.29	-11.19	1	6	0	76	485.005	7	↓ MOL2 SDF SMILES Flexibase

64972148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(4-chlorophenyl)sulfonyl-N-[(2-ethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(4-chlorophenyl)sulfonyl-…

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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	10.12	-11.79	1	6	0	76	485.005	7	↓ MOL2 SDF SMILES Flexibase

64972149

Analogs

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Popular Name: (3S)-2-(4-chlorophenyl)sulfonyl-N-(p-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(4-chlorophenyl)sulfonyl-…

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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	10.71	-10.31	1	5	0	66	454.979	5	↓ MOL2 SDF SMILES Flexibase

64972150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(4-chlorophenyl)sulfonyl-N-(p-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(4-chlorophenyl)sulfonyl-…

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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	10.51	-10.03	1	5	0	66	454.979	5	↓ MOL2 SDF SMILES Flexibase

64972153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamid (3S)-2-(4-chlorophenyl)sulfonyl-…

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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	-12.29	1	6	0	76	470.978	6	↓ MOL2 SDF SMILES Flexibase

64972154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamid (3R)-2-(4-chlorophenyl)sulfonyl-…

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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	9.15	-10.94	1	6	0	76	470.978	6	↓ MOL2 SDF SMILES Flexibase

64972261

Analogs

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Popular Name: (3R)-2-(4-fluorophenyl)sulfonyl-N-(p-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(4-fluorophenyl)sulfonyl-…

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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)	3.75	10.07	-10.26	1	5	0	66	438.524	5	↓ MOL2 SDF SMILES Flexibase

64972270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamid (3S)-2-(4-fluorophenyl)sulfonyl-…

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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	8.93	-11.67	1	6	0	76	454.523	6	↓ MOL2 SDF SMILES Flexibase

64972271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamid (3R)-2-(4-fluorophenyl)sulfonyl-…

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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	8.74	-12.09	1	6	0	76	454.523	6	↓ MOL2 SDF SMILES Flexibase

64972274

Analogs

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Popular Name: (3R)-N-[(2-chloro-4-fluoro-phenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-c (3R)-N-[(2-chloro-4-fluoro-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)	4.07	9.81	-11.18	1	5	0	66	476.932	5	↓ MOL2 SDF SMILES Flexibase

64972276

Analogs

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Popular Name: (3S)-N-[(2-chloro-4-fluoro-phenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-c (3S)-N-[(2-chloro-4-fluoro-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)	4.07	10.08	-9.94	1	5	0	66	476.932	5	↓ MOL2 SDF SMILES Flexibase

64972278

Analogs

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Popular Name: (3S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbox (3S)-N-[(2,5-dimethoxyphenyl)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)	3.34	8.2	-13.18	1	7	0	85	484.549	7	↓ MOL2 SDF SMILES Flexibase

64972281

Analogs

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Popular Name: (3R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbox (3R)-N-[(2,5-dimethoxyphenyl)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)	3.34	8.02	-12.74	1	7	0	85	484.549	7	↓ MOL2 SDF SMILES Flexibase

64972283

Analogs

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Popular Name: (3S)-N-[(4-ethylphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-[(4-ethylphenyl)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)	4.21	11.02	-10.3	1	5	0	66	452.551	6	↓ MOL2 SDF SMILES Flexibase

64972285

Analogs

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Popular Name: (3R)-N-[(4-ethylphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-[(4-ethylphenyl)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)	4.21	10.84	-10.09	1	5	0	66	452.551	6	↓ MOL2 SDF SMILES Flexibase

64972330

Analogs

17129732

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Popular Name: (3R)-2-(4-methoxyphenyl)sulfonyl-N-(p-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-(4-methoxyphenyl)sulfonyl…

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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	9.3	-11.75	1	6	0	76	450.56	6	↓ MOL2 SDF SMILES Flexibase

64972343

Analogs

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Popular Name: (3R)-N-[(2-methoxyphenyl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxami (3R)-N-[(2-methoxyphenyl)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)	3.20	8.02	-13.75	1	7	0	85	466.559	7	↓ MOL2 SDF SMILES Flexibase

64972344

Analogs

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Popular Name: (3S)-N-[(2-methoxyphenyl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxami (3S)-N-[(2-methoxyphenyl)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)	3.20	8.12	-13.6	1	7	0	85	466.559	7	↓ MOL2 SDF SMILES Flexibase

64972365

Analogs

17129732

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Popular Name: (3S)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-[(4-ethylphenyl)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)	4.11	10.25	-12.21	1	6	0	76	464.587	7	↓ MOL2 SDF SMILES Flexibase

64972367

Analogs

17129732

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Popular Name: (3R)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-[(4-ethylphenyl)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)	4.11	10.07	-11.62	1	6	0	76	464.587	7	↓ MOL2 SDF SMILES Flexibase

64972369

Analogs

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Popular Name: (3R)-N-[(3-chlorophenyl)methyl]-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-[(3-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	10.75	-12.3	1	5	0	66	454.979	5	↓ MOL2 SDF SMILES Flexibase

64972371

Analogs

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Popular Name: (3S)-N-[(3-chlorophenyl)methyl]-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-[(3-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	10.66	-11.24	1	5	0	66	454.979	5	↓ MOL2 SDF SMILES Flexibase

64972372

Analogs

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Popular Name: (3R)-N-benzyl-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-benzyl-2-(m-tolylsulfonyl…

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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)	3.56	10.24	-11.68	1	5	0	66	420.534	5	↓ MOL2 SDF SMILES Flexibase

64972373

Analogs

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Popular Name: (3S)-N-benzyl-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-benzyl-2-(m-tolylsulfonyl…

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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)	3.56	10.15	-11.86	1	5	0	66	420.534	5	↓ MOL2 SDF SMILES Flexibase

64972375

Analogs

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Popular Name: (3R)-N-[(2-chlorophenyl)methyl]-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-[(2-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	10.57	-12.6	1	5	0	66	454.979	5	↓ MOL2 SDF SMILES Flexibase

64972377

Analogs

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Popular Name: (3S)-N-[(2-chlorophenyl)methyl]-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-[(2-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	10.57	-11.66	1	5	0	66	454.979	5	↓ MOL2 SDF SMILES Flexibase

64972388

Analogs

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Popular Name: (3R)-N-[(4-methoxyphenyl)methyl]-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-[(4-methoxyphenyl)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)	3.62	9.54	-12.58	1	6	0	76	450.56	6	↓ MOL2 SDF SMILES Flexibase

64972389

Analogs

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Popular Name: (3S)-N-[(4-methoxyphenyl)methyl]-2-(m-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-[(4-methoxyphenyl)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)	3.62	9.45	-13.03	1	6	0	76	450.56	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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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 = 108970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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