BDBM50538239 CHEMBL4640044

SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1([H])CSCCC(=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@H]3C(=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=BXQMXKNBVBTFJE-JTXRLTACSA-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 = 50538239   

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))	BDBM50538239 (CHEMBL4640044) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1([H])CSCCC(=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@H]3C(=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/C102H156N30O26S3/c1-51(2)34-63-87(144)120-68(38-59-42-108-47-112-59)99(156)130-28-15-21-73(130)94(151)111-43-77(135)114-66(37-58-41-110-61-19-13-12-18-60(58)61)91(148)126-83(57(11)133)98(155)123-70(92(149)113-56(10)84(105)141)44-159-31-24-78(136)127-48-128-50-129(49-127)80(138)26-33-161-46-72(124-89(146)67(40-81(139)140)117-86(143)62(115-85(142)55(9)103)20-14-27-109-102(106)107)101(158)132-30-17-23-75(132)96(153)119-65(36-53(5)6)90(147)125-82(54(7)8)97(154)121-69(39-76(104)134)100(157)131-29-16-22-74(131)95(152)118-64(35-52(3)4)88(145)122-71(93(150)116-63)45-160-32-25-79(128)137/h12-13,18-19,41-42,47,51-57,62-75,82-83,110,133H,14-17,20-40,43-46,48-50,103H2,1-11H3,(H2,104,134)(H2,105,141)(H,108,112)(H,111,151)(H,113,149)(H,114,135)(H,115,142)(H,116,150)(H,117,143)(H,118,152)(H,119,153)(H,120,144)(H,121,154)(H,122,145)(H,123,155)(H,124,146)(H,125,147)(H,126,148)(H,139,140)(H4,106,107,109)/t55-,56+,57-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,82+,83+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	5.80	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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