ZINC 12

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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

947815

Zinc Item 947815

Analogs

25454204
25454208
33811589
33811761
33811762

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N,N-dimethyl-2-(2-thienylsu…

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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)	1.49	6.37	-12.34	0	5	0	58	350.465	3	↓ MOL2 SDF SMILES Flexibase

947816

Zinc Item 947816

Analogs

25454204
25454208
33811589
33811761
33811762

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,N-dimethyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N,N-dimethyl-2-(2-thienylsu…

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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)	1.49	6.87	-17.61	0	5	0	58	350.465	3	↓ MOL2 SDF SMILES Flexibase

13797738

Zinc Item 13797738

Analogs

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Popular Name: methyl methyl

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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	700	0.31	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.35	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	700	0.31	Binding ≤ 1μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	80	0.35	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	700	0.31	Binding ≤ 10μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	80	0.35	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)	1.11	4.18	-30.75	2	9	0	122	426.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	5.38	-65.44	1	9	-1	125	425.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.8	-52.56	1	9	-1	129	425.464	6	↓ MOL2 SDF SMILES Flexibase

13797768

Zinc Item 13797768

Analogs

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Popular Name: (3R)-2-[(4,5-dibromo-2-thienyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carbohydroxamic (3R)-2-[(4,5-dibromo-2-thienyl)s…

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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	500	0.37	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	500	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	500	0.37	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	10000	0.29	Binding ≤ 10μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	500	0.37	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)	3.04	4.85	-17.74	2	6	0	87	496.202	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	3.4	-44.15	1	6	-1	93	495.194	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.01	-54.36	1	6	-1	90	495.194	3	↓ MOL2 SDF SMILES Flexibase

68957825

Zinc Item 68957825

Analogs

7653896
7653900

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-methylhexyl]-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-[(1R)-1-methylhexyl]-2-(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)	4.46	9.43	-11.46	1	5	0	66	420.6	8	↓ MOL2 SDF SMILES Flexibase

68957828

Zinc Item 68957828

Analogs

7653896
7653900

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-methylhexyl]-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-[(1S)-1-methylhexyl]-2-(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)	4.46	9.5	-10.74	1	5	0	66	420.6	8	↓ MOL2 SDF SMILES Flexibase

68957832

Zinc Item 68957832

Analogs

7653896
7653900

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-methylhexyl]-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-[(1R)-1-methylhexyl]-2-(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)	4.46	9.7	-11.85	1	5	0	66	420.6	8	↓ MOL2 SDF SMILES Flexibase

68957836

Zinc Item 68957836

Analogs

7653896
7653900

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-methylhexyl]-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-[(1S)-1-methylhexyl]-2-(2…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	9.71	-11.33	1	5	0	66	420.6	8	↓ MOL2 SDF SMILES Flexibase

69131780

Zinc Item 69131780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-pentyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-pentyl-2-(2-thienylsulfon…

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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)	3.63	7.65	-11.79	1	5	0	66	392.546	7	↓ MOL2 SDF SMILES Flexibase

69131781

Zinc Item 69131781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-pentyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-pentyl-2-(2-thienylsulfon…

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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)	3.63	8.3	-16.74	1	5	0	66	392.546	7	↓ MOL2 SDF SMILES Flexibase

66002358

Zinc Item 66002358

Analogs

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Popular Name: 2-[(5-chloro-2-thienyl)sulfonyl]-7-methoxy-3,4-dihydro-1H-isoquinoline 2-[(5-chloro-2-thienyl)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)	3.42	5.48	-9.2	0	4	0	47	343.857	3	↓ MOL2 SDF SMILES Flexibase

66002380

Zinc Item 66002380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-bromo-2-thienyl)sulfonyl]-7-methoxy-3,4-dihydro-1H-isoquinoline 2-[(5-bromo-2-thienyl)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)	3.56	5.59	-9.25	0	4	0	47	388.308	3	↓ MOL2 SDF SMILES Flexibase

41070981

Zinc Item 41070981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-chloro-2-thienyl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-ol 2-[(5-chloro-2-thienyl)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)	2.89	3.33	-9.5	1	4	0	58	329.83	2	↓ MOL2 SDF SMILES Flexibase

41070993

Zinc Item 41070993

Analogs

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Popular Name: 2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol 2-(2-thienylsulfonyl)-3,4-dihydr…

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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)	2.09	2.7	-11.06	1	4	0	58	295.385	2	↓ MOL2 SDF SMILES Flexibase

41071002

Zinc Item 41071002

Analogs

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Popular Name: 2-[(5-methyl-2-thienyl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-ol 2-[(5-methyl-2-thienyl)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)	2.31	3.53	-11.09	1	4	0	58	309.412	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65566
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 = 65566 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65566&filter.purchasability=annotated

Embed Link to Results

<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', {
        "ring.id": "65566"        

    });
</script>