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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Ephrin type-A receptor 2' and Ligand = 'BDBM50538264'   
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
Ephrin type-A receptor 2


(Homo sapiens (Human))		BDBM50538264
PNG
(CHEMBL4636597)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@@]3([H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@@]3([H])C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)CCSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](C)NC2=O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C103H158N30O26S3/c1-51(2)35-64-88(145)121-69(39-60-43-109-47-112-60)100(157)131-29-16-22-74(131)95(152)114-57(11)86(143)116-67(38-59-42-111-62-20-14-13-19-61(59)62)92(149)127-83(58(12)134)99(156)124-71(93(150)113-56(10)84(106)141)44-160-32-25-78(136)128-48-129-50-130(49-128)80(138)27-34-162-46-73(125-90(147)68(41-81(139)140)118-87(144)63(115-85(142)55(9)104)21-15-28-110-103(107)108)102(159)133-31-18-24-76(133)97(154)120-66(37-53(5)6)91(148)126-82(54(7)8)98(155)122-70(40-77(105)135)101(158)132-30-17-23-75(132)96(153)119-65(36-52(3)4)89(146)123-72(94(151)117-64)45-161-33-26-79(129)137/h13-14,19-20,42-43,47,51-58,63-76,82-83,111,134H,15-18,21-41,44-46,48-50,104H2,1-12H3,(H2,105,135)(H2,106,141)(H,109,112)(H,113,150)(H,114,152)(H,115,142)(H,116,143)(H,117,151)(H,118,144)(H,119,153)(H,120,154)(H,121,145)(H,122,155)(H,123,146)(H,124,156)(H,125,147)(H,126,148)(H,127,149)(H,139,140)(H4,107,108,110)/t55-,56-,57+,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
 4.80n/an/an/an/an/an/an/an/a



BicycleTx Limited

Curated by ChEMBL


Assay Description
Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluo...

J Med Chem 63: 4107-4116 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02129
BindingDB Entry DOI: 10.7270/Q2474FC3
More data for this
Ligand-Target Pair