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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 = 'BDBM50538249'   
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))		BDBM50538249
PNG
(CHEMBL4648501)
Show SMILES [H][C@]12CSCc3cc(CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(C)C)C(=O)N[C@@H](C)C(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2)c3 |r|
Show InChI InChI=1S/C77H98N18O19S3/c1-37(2)64-77(114)90-53(23-41-14-16-47(97)17-15-41)70(107)89-56(26-63(100)101)72(109)94-59(75(112)84-39(4)65(80)102)35-116-32-43-20-42-21-44(22-43)33-117-36-60(93-69(106)52(18-19-61(79)98)86-62(99)29-83-68(105)58(34-115-31-42)92-66(103)38(3)78)76(113)88-54(24-45-27-81-50-12-8-6-10-48(45)50)71(108)91-57(30-96)74(111)85-40(5)67(104)87-55(73(110)95-64)25-46-28-82-51-13-9-7-11-49(46)51/h6-17,20-22,27-28,37-40,52-60,64,81-82,96-97H,18-19,23-26,29-36,78H2,1-5H3,(H2,79,98)(H2,80,102)(H,83,105)(H,84,112)(H,85,111)(H,86,99)(H,87,104)(H,88,113)(H,89,107)(H,90,114)(H,91,108)(H,92,103)(H,93,106)(H,94,109)(H,95,110)(H,100,101)/t38-,39-,40-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem
Article
PubMed
 268n/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