Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-IIb/beta-3' and Ligand = 'BDBM50010179'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50010179 (1N-[1-formyl-(1S)-ethylcarbamoylmethylcarbamoylmet...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)C(N)=O |wU:4.4,61.90,45.46,65.67,18.26,77.79,wD:54.55,8.15,40.42,(6.33,-3.82,;4.7,-3.65,;4.8,-2.12,;3.32,-4.35,;3.23,-5.89,;1.84,-6.58,;.56,-5.72,;.66,-4.19,;-.82,-6.4,;-.92,-7.96,;.36,-8.8,;.43,-10.35,;1.91,-10.75,;2.77,-9.48,;1.7,-8.1,;-2.11,-5.56,;-3.5,-6.24,;-3.59,-7.79,;-4.77,-5.39,;-4.68,-3.86,;-3.31,-3.16,;-2.01,-3.58,;-.84,-2.81,;-1.52,-1.42,;-3.05,-1.65,;-6.16,-6.09,;-7.45,-5.23,;-8.83,-5.91,;-7.35,-3.69,;4.51,-6.73,;4.42,-8.29,;5.9,-6.05,;7.18,-6.9,;8.57,-6.22,;8.66,-4.68,;9.85,-7.08,;11.22,-6.38,;12.52,-7.23,;12.42,-8.78,;13.9,-6.55,;15.19,-7.41,;15.1,-8.94,;16.56,-6.71,;16.66,-5.17,;17.86,-7.56,;19.24,-6.87,;19.34,-5.34,;20.72,-4.66,;20.81,-3.11,;22.18,-2.42,;22.28,-.88,;20.51,-7.72,;20.42,-9.27,;21.9,-7.04,;23.19,-7.89,;22.58,-9.31,;22.54,-10.86,;23.05,-12.31,;24.06,-13.48,;22.62,-14.05,;23.83,-15.01,;25.42,-14.21,;26.96,-14.4,;28.45,-14.02,;28.9,-14.8,;29.71,-13.14,;30.81,-14.21,;30.44,-15.71,;28.95,-16.13,;31.54,-16.77,;30.55,-11.85,;30.88,-10.35,;32.43,-10.39,;30.65,-8.82,;29.89,-7.49,;28.67,-6.51,;29.4,-5.15,;27.21,-6.05,;27.4,-4.51,;28.81,-3.91,;29,-2.38,;30.43,-1.77,;30.62,-.24,;32.04,.35,;29.39,.67,;25.66,-6.15,;24.27,-6.78,;23.37,-5.53,;24.95,-15.69,;25.99,-16.82,;23.44,-16.01,)| Show InChI InChI=1S/C53H85N21O15S2/c1-26(2)14-33(71-49(87)35(16-30-19-59-25-65-30)72-48(86)34(67-28(4)75)15-29-18-58-24-64-29)46(84)62-20-38(76)61-21-39(77)66-27(3)44(82)69-32(10-7-8-12-54)47(85)73-37-23-90-91-53(5,6)42(43(55)81)74-50(88)36(17-41(79)80)68-40(78)22-63-45(83)31(70-51(37)89)11-9-13-60-52(56)57/h18-19,24-27,31-37,42H,7-17,20-23,54H2,1-6H3,(H2,55,81)(H,58,64)(H,59,65)(H,61,76)(H,62,84)(H,63,83)(H,66,77)(H,67,75)(H,68,78)(H,69,82)(H,70,89)(H,71,87)(H,72,86)(H,73,85)(H,74,88)(H,79,80)(H4,56,57,60)/t27-,31-,32-,33-,34-,35-,36-,37-,42-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Research and Development Curated by ChEMBL					Assay Description Inhibition of canine platelet-rich plasma agregation induced by ADP				J Med Chem 34: 3114-25 (1991) BindingDB Entry DOI: 10.7270/Q2445KF0
					More data for this Ligand-Target Pair