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BDBM50262695 CHEMBL4071187

SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O.NC(=N)NC(=O)Cc1cccc(CCc2cnc(nc2)N2CCOCC2)c1.NC(=N)NC(=O)Cc1cccc(CCc2cnc(nc2)N2CCOCC2)c1

InChI Key: InChIKey=CTMHWNLKSPWXPB-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50262695   
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
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))		BDBM50262695
PNG
(CHEMBL4071187)
Show SMILES O[C@H]([C@@H](O)C(O)=O)C(O)=O.NC(=N)NC(=O)Cc1cccc(CCc2cnc(nc2)N2CCOCC2)c1.NC(=N)NC(=O)Cc1cccc(CCc2cnc(nc2)N2CCOCC2)c1 |r|
Show InChI InChI=1S/C19H24N6O2/c20-18(21)24-17(26)11-15-3-1-2-14(10-15)4-5-16-12-22-19(23-13-16)25-6-8-27-9-7-25/h1-3,10,12-13H,4-9,11H2,(H4,20,21,24,26)
PDB
MMDB

KEGG

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PC sid
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Similars
Article
PubMed
n/an/a 54n/an/an/an/an/an/a



Drug Discovery Research, Astellas Pharma Inc., 21 Miyukigaoka, Tsukuba, Ibaraki 305-8585, Japan. Electronic address: susumu.yamaki@astellas.com.

Curated by ChEMBL


Assay Description
Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation...

Bioorg Med Chem 25: 6024-6038 (2017)


Article DOI: 10.1016/j.bmc.2017.09.036
BindingDB Entry DOI: 10.7270/Q2B27XR3
More data for this
Ligand-Target Pair