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BDBM50064344 (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phenethyl-1,4,9-triazacyclotetradecane-5-carboxylic acid::(3S,5R,14S)-14-Methylcarbamoyl-2,8-dioxo-3-phenethyl-1,4,9triaza-cyclotetradecane-5-carboxylic acid::CHEMBL50228

SMILES: CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O

InChI Key: InChIKey=NSZHVJWSFHBPMB-OKZBNKHCSA-N

Data: 10 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50064344   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 17n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP8

Bioorg Med Chem 16: 8781-94 (2008)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 17n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-8

J Med Chem 41: 1749-51 (1998)


Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1

J Med Chem 41: 1749-51 (1998)


Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP1

Bioorg Med Chem 16: 8781-94 (2008)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 6.60E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP9

Bioorg Med Chem 16: 8781-94 (2008)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 6.60E+3n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9

J Med Chem 41: 1749-51 (1998)


Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 8.10E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP2

Bioorg Med Chem 16: 8781-94 (2008)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 8.10E+3n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-2

J Med Chem 41: 1749-51 (1998)


Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 1.35E+4n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP3

Bioorg Med Chem 16: 8781-94 (2008)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50064344
PNG
((3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-phene...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)/t16-,17-,18+/m0/s1
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 1.35E+4n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-3

J Med Chem 41: 1749-51 (1998)


Article DOI: 10.1021/jm970850y
BindingDB Entry DOI: 10.7270/Q2BK1BFX
More data for this
Ligand-Target Pair