BindingDB logo
myBDB logout

null

SMILES: [H][C@@]12CCCN1C(=O)[C@H](CCC(O)=O)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)CNC2=O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O

InChI Key: InChIKey=VBHZSKHHAMIHSM-CBVWZCMZSA-N

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 = 50538265   
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))		BDBM50538265
PNG
(CHEMBL4643498)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCC(O)=O)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)CNC2=O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C101H156N28O28S3/c1-50(2)36-62-86(143)113-61(24-25-79(136)137)98(155)127-30-15-21-71(127)93(150)109-43-75(132)111-65(39-57-42-108-59-19-13-12-18-58(57)59)90(147)123-82(56(11)130)97(154)120-68(91(148)110-55(10)83(104)140)44-158-33-26-76(133)124-47-125-49-126(48-124)78(135)28-35-160-46-70(121-88(145)66(41-80(138)139)115-85(142)60(112-84(141)54(9)102)20-14-29-107-101(105)106)100(157)129-32-17-23-73(129)95(152)117-64(38-52(5)6)89(146)122-81(53(7)8)96(153)118-67(40-74(103)131)99(156)128-31-16-22-72(128)94(151)116-63(37-51(3)4)87(144)119-69(92(149)114-62)45-159-34-27-77(125)134/h12-13,18-19,42,50-56,60-73,81-82,108,130H,14-17,20-41,43-49,102H2,1-11H3,(H2,103,131)(H2,104,140)(H,109,150)(H,110,148)(H,111,132)(H,112,141)(H,113,143)(H,114,149)(H,115,142)(H,116,151)(H,117,152)(H,118,153)(H,119,144)(H,120,154)(H,121,145)(H,122,146)(H,123,147)(H,136,137)(H,138,139)(H4,105,106,107)/t54-,55-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
PubMed
 13n/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