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BDBM50248367 CHEMBL4063386

SMILES: CC(C)(C)[C@H]1CC[C@@H](CC1)Oc1cccc(c1)-c1cc(F)cc(CNCCC(O)=O)c1

InChI Key: InChIKey=LEBCTUXMGXTLMZ-AFARHQOCSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50248367   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50248367
PNG
(CHEMBL4063386)
Show SMILES CC(C)(C)[C@H]1CC[C@@H](CC1)Oc1cccc(c1)-c1cc(F)cc(CNCCC(O)=O)c1 |r,wU:4.3,wD:7.10,(4.42,-34.5,;5.18,-35.82,;4.42,-37.16,;3.64,-35.82,;6.73,-35.82,;7.5,-34.5,;9.04,-34.49,;9.8,-35.82,;9.05,-37.16,;7.5,-37.16,;11.34,-35.82,;12.12,-37.15,;11.36,-38.48,;12.13,-39.81,;13.67,-39.81,;14.43,-38.48,;13.67,-37.15,;15.97,-38.47,;16.73,-37.14,;18.27,-37.14,;19.03,-35.8,;19.05,-38.48,;18.28,-39.81,;19.04,-41.15,;20.59,-41.15,;21.36,-39.82,;22.9,-39.82,;23.67,-38.48,;25.21,-38.48,;22.9,-37.15,;16.74,-39.81,)|
Show InChI InChI=1S/C26H34FNO3/c1-26(2,3)21-7-9-23(10-8-21)31-24-6-4-5-19(16-24)20-13-18(14-22(27)15-20)17-28-12-11-25(29)30/h4-6,13-16,21,23,28H,7-12,17H2,1-3H3,(H,29,30)/t21-,23-
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human ATX using FS-3 as substrate incubated for 30 mins followed by substrate addition measured for 2 hrs by FRET assay

J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
BindingDB Entry DOI: 10.7270/Q2930WM8
More data for this
Ligand-Target Pair