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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Collagenase' and Ligand = 'BDBM50057081'   
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))
BDBM50057081
PNG
((2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbam...)
Show SMILES CCCC[C@@H](C[C@@H](CCc1cccc(c1)-c1ccsc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C28H40N2O4S/c1-6-7-10-22(27(33)34)17-21(25(31)30-24(26(32)29-5)28(2,3)4)13-12-19-9-8-11-20(16-19)23-14-15-35-18-23/h8-9,11,14-16,18,21-22,24H,6-7,10,12-13,17H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,24-/m1/s1
PDB
MMDB

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PC cid
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Article
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gelatinase A (Matrix metalloproteinase-2)


J Med Chem 40: 1026-40 (1997)


Article DOI: 10.1021/jm960465t
BindingDB Entry DOI: 10.7270/Q2H70DXR
More data for this
Ligand-Target Pair