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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-V/beta-3' and Ligand = 'BDBM50340638'   
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50340638
PNG
(CHEMBL4168458)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CSC2CC(=O)N(C[C@H]3CC[C@@H](CC3)C(N)=O)C2=O)NC(=O)CNC1=O)C(O)=O |r,wU:24.24,7.6,33.32,wD:16.53,36.39,(39.72,-6.1,;38.4,-5.3,;38.42,-3.75,;37.04,-6.05,;35.72,-5.25,;34.36,-6,;33.04,-5.2,;31.68,-5.95,;30.36,-5.15,;29.01,-5.9,;29,-7.45,;27.68,-5.12,;26.33,-5.88,;26.32,-7.42,;27.66,-8.19,;24.98,-8.2,;24.98,-9.75,;26.31,-10.51,;26.3,-12.04,;24.95,-12.8,;27.63,-12.82,;28.96,-12.06,;30.27,-12.84,;30.25,-14.39,;31.62,-12.1,;32.95,-12.89,;32.93,-14.44,;34.25,-15.22,;34.24,-16.75,;35.69,-17.23,;36.16,-18.69,;36.6,-16,;38.13,-16.01,;38.89,-17.34,;40.42,-17.34,;41.17,-18.68,;40.4,-20,;38.87,-19.98,;38.11,-18.66,;41.15,-21.33,;42.68,-21.35,;40.37,-22.65,;35.71,-14.76,;36.19,-13.3,;31.64,-10.55,;33.29,-10.15,;34.29,-11.33,;33.82,-8.97,;33.18,-7.92,;31.65,-7.5,;30.42,-8.42,;23.65,-10.52,;22.3,-9.75,;23.65,-12.07,)|
Show InChI InChI=1S/C15H11NO3/c17-13-6-5-9(8-14(13)18)7-11-10-3-1-2-4-12(10)16-15(11)19/h1-8,17-18H,(H,16,19)/b11-7+
PDB

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Similars
Article
PubMed
 20n/an/an/an/an/an/an/an/a



IRCCS Ospedale San Raffaele

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated ...

J Med Chem 61: 7474-7485 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00745
BindingDB Entry DOI: 10.7270/Q2SJ1P55
More data for this
Ligand-Target Pair