BDBM50538262 CHEMBL4633239

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](Cc1cccc3ccccc13)NC(=O)CNC2=O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O

InChI Key: InChIKey=FUSSZDFVXWOSHM-WBCJUMAPSA-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 = 50538262   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Ephrin type-A receptor 2 (Homo sapiens (Human))	BDBM50538262 (CHEMBL4633239) 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](Cc1cccc3ccccc13)NC(=O)CNC2=O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O |r| Show InChI InChI=1S/C104H157N29O26S3/c1-53(2)37-65-89(145)121-70(41-62-44-110-49-113-62)101(157)131-31-16-24-75(131)96(152)112-45-79(136)115-68(40-61-21-14-20-60-19-12-13-22-63(60)61)93(149)127-85(59(11)134)100(156)124-72(94(150)114-58(10)86(107)142)46-160-34-27-80(137)128-50-129-52-130(51-128)82(139)29-36-162-48-74(125-91(147)69(43-83(140)141)118-88(144)64(116-87(143)57(9)105)23-15-30-111-104(108)109)103(159)133-33-18-26-77(133)98(154)120-67(39-55(5)6)92(148)126-84(56(7)8)99(155)122-71(42-78(106)135)102(158)132-32-17-25-76(132)97(153)119-66(38-54(3)4)90(146)123-73(95(151)117-65)47-161-35-28-81(129)138/h12-14,19-22,44,49,53-59,64-77,84-85,134H,15-18,23-43,45-48,50-52,105H2,1-11H3,(H2,106,135)(H2,107,142)(H,110,113)(H,112,152)(H,114,150)(H,115,136)(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,140,141)(H4,108,109,111)/t57-,58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,84-,85-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	PubMed	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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)
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