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BDBM50182403 (2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-yl)-N4-hydroxy-2-isobutyl-3-propylsuccinamide::(2S,3R)-N1-hydroxy-3-isobutyl-N4-((S)-2-oxo-1-(3-phenoxybenzyl)azepan-3-yl)-2-propylsuccinamide::CHEMBL204357::SR-973

SMILES: CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO

InChI Key: InChIKey=WICQDDCNCVTFDX-VJGNERBWSA-N

Data: 8 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 9 hits for monomerid = 50182403   
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
ADAM17


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP10


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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660n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP7


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP14


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of beta-amyloid peptide production in CHO N9 cell line


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair