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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50116494'   
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-4/beta-1


(Homo sapiens (Human))		BDBM50116494
PNG
(22-Amino-13-carboxymethyl-19-(3-guanidino-propyl)-...)
Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CSSC[C@@H](NC1=O)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C29H50N10O12S2/c1-12(2)7-16-24(46)38-19(28(50)51)11-53-52-10-14(30)22(44)34-15(5-4-6-33-29(31)32)23(45)37-18(9-40)26(48)35-17(8-20(42)43)25(47)39-21(13(3)41)27(49)36-16/h12-19,21,40-41H,4-11,30H2,1-3H3,(H,34,44)(H,35,48)(H,36,49)(H,37,45)(H,38,46)(H,39,47)(H,42,43)(H,50,51)(H4,31,32,33)/t13-,14-,15-,16-,17-,18+,19-,21+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration affording 50% inhibition of alpha4-beta1 integrin binding to VCAM-1, using ELISA assay.

J Med Chem 45: 3451-7 (2002)


BindingDB Entry DOI: 10.7270/Q2JM2BB5
More data for this
Ligand-Target Pair