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BDBM50538268 CHEMBL4642586

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@H]3C(=O)N[C@@H](C3CCCC3)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=SNVXSNCWSPOHNY-NPHTUGDXSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50538268   
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 receptor


(Homo sapiens (Human))		BDBM50538268
PNG
(CHEMBL4642586)
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@H]3C(=O)N[C@@H](C3CCCC3)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/C103H156N30O26S3/c1-52(2)36-64-88(145)120-68(39-60-43-109-48-113-60)100(157)131-30-15-23-73(131)94(151)112-44-77(136)115-66(38-59-42-111-62-21-13-12-20-61(59)62)91(148)126-83(57(9)134)98(155)123-70(92(149)114-56(8)85(106)142)45-160-33-26-78(137)128-49-129-51-130(50-128)80(139)28-35-162-47-72(124-90(147)67(41-81(140)141)118-87(144)63(116-86(143)55(7)104)22-14-29-110-103(107)108)102(159)133-32-17-25-75(133)96(153)127-84(58-18-10-11-19-58)99(156)125-82(54(5)6)97(154)121-69(40-76(105)135)101(158)132-31-16-24-74(132)95(152)119-65(37-53(3)4)89(146)122-71(93(150)117-64)46-161-34-27-79(129)138/h12-13,20-21,42-43,48,52-58,63-75,82-84,111,134H,10-11,14-19,22-41,44-47,49-51,104H2,1-9H3,(H2,105,135)(H2,106,142)(H,109,113)(H,112,151)(H,114,149)(H,115,136)(H,116,143)(H,117,150)(H,118,144)(H,119,152)(H,120,145)(H,121,154)(H,122,146)(H,123,155)(H,124,147)(H,125,156)(H,126,148)(H,127,153)(H,140,141)(H4,107,108,110)/t55-,56-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-,84-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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KEGG
PC cid
PC sid
UniChem
PubMed
 35n/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