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BDBM50127481 2-(7-Benzyloxy-1,1-dioxo-1,3,4,5-tetrahydro-1lambda*6*-benzo[f][1,2,5]thiadiazepin-2-yl)-4-methyl-pentanoic acid hydroxyamide::CHEMBL431926

SMILES: CC(C)C[C@@H](N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O)C(=O)NO

InChI Key: InChIKey=JRXNWTIRACLYGX-LJQANCHMSA-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 = 50127481   
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))
BDBM50127481
PNG
(2-(7-Benzyloxy-1,1-dioxo-1,3,4,5-tetrahydro-1lambd...)
Show SMILES CC(C)C[C@@H](N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O)C(=O)NO
Show InChI InChI=1S/C21H27N3O5S/c1-15(2)12-19(21(25)23-26)24-11-10-22-18-13-17(8-9-20(18)30(24,27)28)29-14-16-6-4-3-5-7-16/h3-9,13,15,19,22,26H,10-12,14H2,1-2H3,(H,23,25)/t19-/m1/s1
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<2.10n/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
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50127481
PNG
(2-(7-Benzyloxy-1,1-dioxo-1,3,4,5-tetrahydro-1lambd...)
Show SMILES CC(C)C[C@@H](N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O)C(=O)NO
Show InChI InChI=1S/C21H27N3O5S/c1-15(2)12-19(21(25)23-26)24-11-10-22-18-13-17(8-9-20(18)30(24,27)28)29-14-16-6-4-3-5-7-16/h3-9,13,15,19,22,26H,10-12,14H2,1-2H3,(H,23,25)/t19-/m1/s1
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<2.80n/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
ADAM17


(Homo sapiens (Human))
BDBM50127481
PNG
(2-(7-Benzyloxy-1,1-dioxo-1,3,4,5-tetrahydro-1lambd...)
Show SMILES CC(C)C[C@@H](N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O)C(=O)NO
Show InChI InChI=1S/C21H27N3O5S/c1-15(2)12-19(21(25)23-26)24-11-10-22-18-13-17(8-9-20(18)30(24,27)28)29-14-16-6-4-3-5-7-16/h3-9,13,15,19,22,26H,10-12,14H2,1-2H3,(H,23,25)/t19-/m1/s1
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177n/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
Interstitial collagenase


(Homo sapiens (Human))
BDBM50127481
PNG
(2-(7-Benzyloxy-1,1-dioxo-1,3,4,5-tetrahydro-1lambd...)
Show SMILES CC(C)C[C@@H](N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O)C(=O)NO
Show InChI InChI=1S/C21H27N3O5S/c1-15(2)12-19(21(25)23-26)24-11-10-22-18-13-17(8-9-20(18)30(24,27)28)29-14-16-6-4-3-5-7-16/h3-9,13,15,19,22,26H,10-12,14H2,1-2H3,(H,23,25)/t19-/m1/s1
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548n/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
ADAM17


(Homo sapiens (Human))
BDBM50127481
PNG
(2-(7-Benzyloxy-1,1-dioxo-1,3,4,5-tetrahydro-1lambd...)
Show SMILES CC(C)C[C@@H](N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O)C(=O)NO
Show InChI InChI=1S/C21H27N3O5S/c1-15(2)12-19(21(25)23-26)24-11-10-22-18-13-17(8-9-20(18)30(24,27)28)29-14-16-6-4-3-5-7-16/h3-9,13,15,19,22,26H,10-12,14H2,1-2H3,(H,23,25)/t19-/m1/s1
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n/an/a 350n/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