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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Collagenase 3' and Ligand = 'BDBM30359'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Collagenase 3


(Homo sapiens (Human))
BDBM30359
PNG
(BOC-piperidinyl glycine derivative, 34)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C25H32N2O7S/c1-25(2,3)34-24(30)27-15-13-19(14-16-27)22(23(28)29)26-35(31,32)21-11-7-18(8-12-21)17-5-9-20(33-4)10-6-17/h5-12,19,22,26H,13-16H2,1-4H3,(H,28,29)/t22-/m1/s1
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Article
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n/an/a 0.398n/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 15: 2223-68 (2007)


Article DOI: 10.1016/j.bmc.2007.01.011
BindingDB Entry DOI: 10.7270/Q2571DBD
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM30359
PNG
(BOC-piperidinyl glycine derivative, 34)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C25H32N2O7S/c1-25(2,3)34-24(30)27-15-13-19(14-16-27)22(23(28)29)26-35(31,32)21-11-7-18(8-12-21)17-5-9-20(33-4)10-6-17/h5-12,19,22,26H,13-16H2,1-4H3,(H,28,29)/t22-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against matrix metalloprotease-13


J Med Chem 44: 2499-502 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89D47
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM30359
PNG
(BOC-piperidinyl glycine derivative, 34)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C25H32N2O7S/c1-25(2,3)34-24(30)27-15-13-19(14-16-27)22(23(28)29)26-35(31,32)21-11-7-18(8-12-21)17-5-9-20(33-4)10-6-17/h5-12,19,22,26H,13-16H2,1-4H3,(H,28,29)/t22-/m1/s1
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PC cid
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n/an/a 0.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair