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BDBM50102614 7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-triene-6,10-dicarboxylic acid 6-hydroxyamide 10-methylamide::CHEMBL433381

SMILES: CNC(=O)[C@@H]1CCc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2

InChI Key: InChIKey=CFUYAVWBVRZFLA-OTWHNJEPSA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50102614   
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
Collagenase


(Homo sapiens (Human))
BDBM50102614
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[11.2.2]heptad...)
Show SMILES CNC(=O)[C@@H]1CCc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C22H33N3O5/c1-14(2)13-18-17(21(27)25-29)5-4-12-30-16-9-6-15(7-10-16)8-11-19(22(28)23-3)24-20(18)26/h6-7,9-10,14,17-19,29H,4-5,8,11-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50102614
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[11.2.2]heptad...)
Show SMILES CNC(=O)[C@@H]1CCc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C22H33N3O5/c1-14(2)13-18-17(21(27)25-29)5-4-12-30-16-9-6-15(7-10-16)8-11-19(22(28)23-3)24-20(18)26/h6-7,9-10,14,17-19,29H,4-5,8,11-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50102614
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[11.2.2]heptad...)
Show SMILES CNC(=O)[C@@H]1CCc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C22H33N3O5/c1-14(2)13-18-17(21(27)25-29)5-4-12-30-16-9-6-15(7-10-16)8-11-19(22(28)23-3)24-20(18)26/h6-7,9-10,14,17-19,29H,4-5,8,11-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19-/m0/s1
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48n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50102614
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[11.2.2]heptad...)
Show SMILES CNC(=O)[C@@H]1CCc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C22H33N3O5/c1-14(2)13-18-17(21(27)25-29)5-4-12-30-16-9-6-15(7-10-16)8-11-19(22(28)23-3)24-20(18)26/h6-7,9-10,14,17-19,29H,4-5,8,11-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of LPS-stimulated TNF-alpha release in human whole blood


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair