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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Collagenase' and Ligand = 'BDBM50131964'   
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


(Homo sapiens (Human))
BDBM50131964
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanyl)-5-(3-oxo-6,7,8...)
Show SMILES OC(=O)[C@H]1[C@H](Cn2nc3CCCCCn3c2=O)CC[C@@H]1Sc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H28ClN3O3S/c27-20-10-5-17(6-11-20)18-7-12-21(13-8-18)34-22-14-9-19(24(22)25(31)32)16-30-26(33)29-15-3-1-2-4-23(29)28-30/h5-8,10-13,19,22,24H,1-4,9,14-16H2,(H,31,32)/t19-,22-,24-/m0/s1
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PC cid
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n/an/a 1.70n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-2 (MMP2)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131964
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanyl)-5-(3-oxo-6,7,8...)
Show SMILES OC(=O)[C@H]1[C@H](Cn2nc3CCCCCn3c2=O)CC[C@@H]1Sc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H28ClN3O3S/c27-20-10-5-17(6-11-20)18-7-12-21(13-8-18)34-22-14-9-19(24(22)25(31)32)16-30-26(33)29-15-3-1-2-4-23(29)28-30/h5-8,10-13,19,22,24H,1-4,9,14-16H2,(H,31,32)/t19-,22-,24-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP9)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131964
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanyl)-5-(3-oxo-6,7,8...)
Show SMILES OC(=O)[C@H]1[C@H](Cn2nc3CCCCCn3c2=O)CC[C@@H]1Sc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H28ClN3O3S/c27-20-10-5-17(6-11-20)18-7-12-21(13-8-18)34-22-14-9-19(24(22)25(31)32)16-30-26(33)29-15-3-1-2-4-23(29)28-30/h5-8,10-13,19,22,24H,1-4,9,14-16H2,(H,31,32)/t19-,22-,24-/m0/s1
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PC cid
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Article
PubMed
n/an/a 5.10n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP13)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair