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BDBM50106655 (2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-ylamino)carbonyl]butyl}-3-[formyl(hydroxy)amino]-2-isobutylhexanamide::CHEMBL336425

SMILES: CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O

InChI Key: InChIKey=YKVNFNGMIAJYOQ-PMPSAXMXSA-N

Data: 4 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 = 50106655   
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-9


(Homo sapiens (Human))
BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9


J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3


J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1


J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)


J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair