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BDBM50538245 CHEMBL4649266

SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@]1([H])CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N1)C(=O)CCSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC2=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O

InChI Key: InChIKey=QJAYBLLINQDMLE-HBTQWPHPSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50538245   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM50538245
PNG
(CHEMBL4649266)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@]1([H])CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N1)C(=O)CCSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC2=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C92H134N22O29S3/c1-8-46(2)73-89(140)107-66(85(136)96-48(4)76(95)127)41-145-32-27-70(123)112-43-111-44-113(45-112)71(124)28-33-146-42-67(105-77(128)47(3)94)87(138)103-63(38-115)83(134)98-58(12-9-10-29-93)79(130)109-74(50(6)117)90(141)104-64(39-116)84(135)100-59(34-52-14-20-55(119)21-15-52)80(131)99-60(35-53-16-22-56(120)23-17-53)81(132)106-65(40-144-31-26-69(111)122)86(137)97-49(5)78(129)102-62(36-54-18-24-57(121)25-19-54)92(143)114-30-11-13-68(114)88(139)101-61(37-72(125)126)82(133)110-75(51(7)118)91(142)108-73/h14-25,46-51,58-68,73-75,115-121H,8-13,26-45,93-94H2,1-7H3,(H2,95,127)(H,96,136)(H,97,137)(H,98,134)(H,99,131)(H,100,135)(H,101,139)(H,102,129)(H,103,138)(H,104,141)(H,105,128)(H,106,132)(H,107,140)(H,108,142)(H,109,130)(H,110,133)(H,125,126)/t46-,47-,48-,49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
PubMed
 815n/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)

More data for this
Ligand-Target Pair