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BDBM50076993 (2S,11S,12R)-12-Isobutyl-13-oxo-1,7diaza-cyclotridecane-2,11-dicarboxylic acid 11-hydroxyamide 2-methylamide; hydrochloride::CHEMBL542068::CHEMBL88220

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

InChI Key: InChIKey=VOBIZCCABUHCMX-ZNMIVQPWSA-N

Data: 4 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 5 hits for monomerid = 50076993   
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
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50076993
PNG
((2S,11S,12R)-12-Isobutyl-13-oxo-1,7diaza-cyclotrid...)
Show SMILES CNC(=O)[C@@H]1CCCCNCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H34N4O4/c1-12(2)11-14-13(17(24)22-26)7-6-10-20-9-5-4-8-15(18(25)19-3)21-16(14)23/h12-15,20,26H,4-11H2,1-3H3,(H,19,25)(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
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<1n/an/an/an/an/an/an/an/a



The DuPont Pharmaceutical Co.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 1279-84 (1999)


BindingDB Entry DOI: 10.7270/Q2T43TK4
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50076993
PNG
((2S,11S,12R)-12-Isobutyl-13-oxo-1,7diaza-cyclotrid...)
Show SMILES CNC(=O)[C@@H]1CCCCNCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H34N4O4/c1-12(2)11-14-13(17(24)22-26)7-6-10-20-9-5-4-8-15(18(25)19-3)21-16(14)23/h12-15,20,26H,4-11H2,1-3H3,(H,19,25)(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
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<1n/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
Collagenase


(Homo sapiens (Human))
BDBM50076993
PNG
((2S,11S,12R)-12-Isobutyl-13-oxo-1,7diaza-cyclotrid...)
Show SMILES CNC(=O)[C@@H]1CCCCNCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H34N4O4/c1-12(2)11-14-13(17(24)22-26)7-6-10-20-9-5-4-8-15(18(25)19-3)21-16(14)23/h12-15,20,26H,4-11H2,1-3H3,(H,19,25)(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
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13n/an/an/an/an/an/an/an/a



The DuPont Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)


Bioorg Med Chem Lett 9: 1279-84 (1999)


BindingDB Entry DOI: 10.7270/Q2T43TK4
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50076993
PNG
((2S,11S,12R)-12-Isobutyl-13-oxo-1,7diaza-cyclotrid...)
Show SMILES CNC(=O)[C@@H]1CCCCNCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H34N4O4/c1-12(2)11-14-13(17(24)22-26)7-6-10-20-9-5-4-8-15(18(25)19-3)21-16(14)23/h12-15,20,26H,4-11H2,1-3H3,(H,19,25)(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
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13n/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
ADAM17


(Homo sapiens (Human))
BDBM50076993
PNG
((2S,11S,12R)-12-Isobutyl-13-oxo-1,7diaza-cyclotrid...)
Show SMILES CNC(=O)[C@@H]1CCCCNCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C18H34N4O4/c1-12(2)11-14-13(17(24)22-26)7-6-10-20-9-5-4-8-15(18(25)19-3)21-16(14)23/h12-15,20,26H,4-11H2,1-3H3,(H,19,25)(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
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n/an/a 2.70E+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