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BDBM50033806 CHEMBL3358156

SMILES: Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O

InChI Key: InChIKey=NPWGFJCNOCYDSO-AGDOHHJYNA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

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 7 hits for monomerid = 50033806   
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))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
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MMDB

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Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs


J Med Chem 57: 10476-85 (2014)

More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs


J Med Chem 57: 10476-85 (2014)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
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n/an/a 5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay


J Med Chem 57: 10476-85 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (human))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
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n/an/a 3.80E+4n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs


J Med Chem 57: 10476-85 (2014)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
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PubMed
n/an/a 110n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma


J Med Chem 57: 10476-85 (2014)

More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
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PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs


J Med Chem 57: 10476-85 (2014)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
PDB
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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay


J Med Chem 57: 10476-85 (2014)

More data for this
Ligand-Target Pair