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BDBM50127453 4-[7-(3,5-Diethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-tetrahydro-1lambda*6*-benzo[f][1,2,5]thiadiazepin-2-yl]-4-hydroxycarbamoyl-butyric acid methyl ester::CHEMBL53250

SMILES: CCOc1cc(COc2ccc3c(NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)c2)cc(OCC)c1

InChI Key: InChIKey=HTAGYDAMQNRLDD-JOCHJYFZSA-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 = 50127453   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50127453
PNG
(4-[7-(3,5-Diethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-te...)
Show SMILES CCOc1cc(COc2ccc3c(NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)c2)cc(OCC)c1
Show InChI InChI=1S/C25H33N3O9S/c1-4-35-19-12-17(13-20(14-19)36-5-2)16-37-18-6-8-23-21(15-18)26-10-11-28(38(23,32)33)22(25(30)27-31)7-9-24(29)34-3/h6,8,12-15,22,26,31H,4-5,7,9-11,16H2,1-3H3,(H,27,30)/t22-/m1/s1
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242n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)


J Med Chem 46: 1811-23 (2003)


Article DOI: 10.1021/jm020475w
BindingDB Entry DOI: 10.7270/Q2TQ60W7
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50127453
PNG
(4-[7-(3,5-Diethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-te...)
Show SMILES CCOc1cc(COc2ccc3c(NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)c2)cc(OCC)c1
Show InChI InChI=1S/C25H33N3O9S/c1-4-35-19-12-17(13-20(14-19)36-5-2)16-37-18-6-8-23-21(15-18)26-10-11-28(38(23,32)33)22(25(30)27-31)7-9-24(29)34-3/h6,8,12-15,22,26,31H,4-5,7,9-11,16H2,1-3H3,(H,27,30)/t22-/m1/s1
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960n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)


J Med Chem 46: 1811-23 (2003)


Article DOI: 10.1021/jm020475w
BindingDB Entry DOI: 10.7270/Q2TQ60W7
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50127453
PNG
(4-[7-(3,5-Diethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-te...)
Show SMILES CCOc1cc(COc2ccc3c(NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)c2)cc(OCC)c1
Show InChI InChI=1S/C25H33N3O9S/c1-4-35-19-12-17(13-20(14-19)36-5-2)16-37-18-6-8-23-21(15-18)26-10-11-28(38(23,32)33)22(25(30)27-31)7-9-24(29)34-3/h6,8,12-15,22,26,31H,4-5,7,9-11,16H2,1-3H3,(H,27,30)/t22-/m1/s1
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>2.13E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)


J Med Chem 46: 1811-23 (2003)


Article DOI: 10.1021/jm020475w
BindingDB Entry DOI: 10.7270/Q2TQ60W7
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50127453
PNG
(4-[7-(3,5-Diethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-te...)
Show SMILES CCOc1cc(COc2ccc3c(NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)c2)cc(OCC)c1
Show InChI InChI=1S/C25H33N3O9S/c1-4-35-19-12-17(13-20(14-19)36-5-2)16-37-18-6-8-23-21(15-18)26-10-11-28(38(23,32)33)22(25(30)27-31)7-9-24(29)34-3/h6,8,12-15,22,26,31H,4-5,7,9-11,16H2,1-3H3,(H,27,30)/t22-/m1/s1
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>4.95E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)


J Med Chem 46: 1811-23 (2003)


Article DOI: 10.1021/jm020475w
BindingDB Entry DOI: 10.7270/Q2TQ60W7
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50127453
PNG
(4-[7-(3,5-Diethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-te...)
Show SMILES CCOc1cc(COc2ccc3c(NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)c2)cc(OCC)c1
Show InChI InChI=1S/C25H33N3O9S/c1-4-35-19-12-17(13-20(14-19)36-5-2)16-37-18-6-8-23-21(15-18)26-10-11-28(38(23,32)33)22(25(30)27-31)7-9-24(29)34-3/h6,8,12-15,22,26,31H,4-5,7,9-11,16H2,1-3H3,(H,27,30)/t22-/m1/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)


J Med Chem 46: 1811-23 (2003)


Article DOI: 10.1021/jm020475w
BindingDB Entry DOI: 10.7270/Q2TQ60W7
More data for this
Ligand-Target Pair