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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

24988597

Zinc Item 24988597

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	6.37	-13.43	1	5	0	66	362.426	4	↓ MOL2 SDF SMILES Flexibase

24988600

Zinc Item 24988600

Analogs

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

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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	6.36	-13.45	1	5	0	66	362.426	4	↓ MOL2 SDF SMILES Flexibase

24990080

Zinc Item 24990080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-benzylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-benzylsulfonyl-N-methyl-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)	1.80	6.3	-14.32	1	5	0	66	344.436	4	↓ MOL2 SDF SMILES Flexibase

24990083

Zinc Item 24990083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-benzylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-benzylsulfonyl-N-methyl-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)	1.80	6.29	-14.32	1	5	0	66	344.436	4	↓ MOL2 SDF SMILES Flexibase

13797713

Zinc Item 13797713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbohydroxamic (3R)-2-benzylsulfonyl-3,4-dihydr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.29	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	10000	0.29	Binding ≤ 10μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	3000	0.32	Binding ≤ 10μM

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)	1.48	4.67	-17.45	2	6	0	87	346.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.88	-63	1	6	-1	90	345.4	4	↓ MOL2 SDF SMILES Flexibase

16577714

Zinc Item 16577714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline 2-[(2-chloro-6-fluoro-phenyl)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)	3.45	7.79	-11.87	0	3	0	37	339.819	3	↓ MOL2 SDF SMILES Flexibase

16578440

Zinc Item 16578440

Analogs

21811548
6252113

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(o-tolylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline 2-(o-tolylmethylsulfonyl)-3,4-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)	3.10	7.99	-11.99	0	3	0	37	301.411	3	↓ MOL2 SDF SMILES Flexibase

16578909

Zinc Item 16578909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dichlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline 2-[(3,4-dichlorophenyl)methylsul…

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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)	3.99	8.27	-13.22	0	3	0	37	356.274	3	↓ MOL2 SDF SMILES Flexibase

16579337

Zinc Item 16579337

Analogs

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Popular Name: 2-[(3-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline 2-[(3-chlorophenyl)methylsulfony…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	7.82	-12.71	0	3	0	37	321.829	3	↓ MOL2 SDF SMILES Flexibase

16579341

Zinc Item 16579341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-fluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline 2-[(2-fluorophenyl)methylsulfony…

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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)	2.82	7.35	-13.12	0	3	0	37	305.374	3	↓ MOL2 SDF SMILES Flexibase

16579364

Zinc Item 16579364

Analogs

21811548
6252113

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(p-tolylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline 2-(p-tolylmethylsulfonyl)-3,4-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)	3.15	7.99	-12.34	0	3	0	37	301.411	3	↓ MOL2 SDF SMILES Flexibase

16579688

Zinc Item 16579688

Analogs

6252113

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline 2-[(4-fluorophenyl)methylsulfony…

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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)	2.87	7.38	-13.01	0	3	0	37	305.374	3	↓ MOL2 SDF SMILES Flexibase

16579743

Zinc Item 16579743

Analogs

21811548
6252113

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline 2-(m-tolylmethylsulfonyl)-3,4-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)	3.13	7.97	-12.29	0	3	0	37	301.411	3	↓ MOL2 SDF SMILES Flexibase

41070998

Zinc Item 41070998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-7-ol 2-benzylsulfonyl-3,4-dihydro-1H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	4.43	-12.43	1	4	0	58	303.383	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65569
filter.purchasability = annotated
page.format = targets
page.num = 1

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 = 65569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65569&filter.purchasability=annotated

Embed Link to Results

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