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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Stromelysin-1' and Ligand = 'BDBM50101725'   
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
Stromelysin-1


(Homo sapiens (Human))
BDBM50101725
PNG
(CHEMBL300771 | [4-(Acetyl-benzyl-amino)-cyclohexyl...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H](C1CCC(CC1)N(Cc1ccccc1)C(C)=O)C(O)=O |wD:18.19,(17.8,3.17,;16.46,3.94,;15.13,3.17,;15.14,1.61,;13.81,.84,;12.48,1.61,;12.47,3.14,;13.79,3.92,;11.15,.83,;11.15,-.71,;9.81,-1.48,;8.48,-.71,;8.48,.83,;9.81,1.6,;7.15,-1.48,;8.24,-2.57,;6.05,-2.57,;5.81,-.71,;4.46,-1.48,;4.48,-3.02,;5.81,-3.78,;5.79,-5.32,;4.46,-6.09,;3.13,-5.32,;3.13,-3.79,;4.46,-7.63,;5.79,-8.41,;5.79,-9.95,;7.12,-10.71,;7.12,-12.23,;5.79,-13.02,;4.44,-12.23,;4.44,-10.71,;3.13,-8.4,;3.13,-9.94,;1.8,-7.63,;3.13,-.71,;1.8,-1.48,;3.13,.83,)|
Show InChI InChI=1S/C30H34N2O6S/c1-21(33)32(20-22-6-4-3-5-7-22)26-14-8-25(9-15-26)29(30(34)35)31-39(36,37)28-18-12-24(13-19-28)23-10-16-27(38-2)17-11-23/h3-7,10-13,16-19,25-26,29,31H,8-9,14-15,20H2,1-2H3,(H,34,35)/t25?,26?,29-/m1/s1
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PubMed
n/an/a 26n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of the compound against Matrix metalloproteinase-3


Bioorg Med Chem Lett 11: 1975-9 (2001)


BindingDB Entry DOI: 10.7270/Q2S181SV
More data for this
Ligand-Target Pair