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BDBM50033809 CHEMBL3358151

SMILES: C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O

InChI Key: InChIKey=LNIRXDCIYOBRPL-UGPWUYPHNA-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 = 50033809   
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-14 (MMP14)


(Homo sapiens (Human))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
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PubMed
n/an/a>5.00E+4n/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))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
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Article
PubMed
n/an/a 74n/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)
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
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n/an/a 350n/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
Collagenase


(Homo sapiens (human))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
PDB
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n/an/a 7.00E+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
Collagenase


(homo sapiens (human))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
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n/an/a 2.40E+4n/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
Stromelysin-1


(Homo sapiens (human))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
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PubMed
n/an/a 5.00E+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))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
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UniChem

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Article
PubMed
n/an/a 620n/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