BDBM50325994 (2S,2'S,2''S)-N,N',N''-((4S,4'S,4''S,7S,7'S,7''S)-20,20',20''-((2S,5R,8S,11R,14S,17R)-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecane-2,8,14-triyl)tris(4,7-bis(4-hydroxybenzyl)-2,5,8,15-tetraoxo-3'',6'',9'',16''-tetraazaicosane-20,1-diyl))tris(2,6-diaminohexanamide)::CHEMBL1241017

SMILES: C[C@H]1NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC1=O

InChI Key: InChIKey=IJZLPDMLJGSJCC-GTBINUOFSA-N

Data: 1 IC50

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 = 50325994   

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
Tumor necrosis factor receptor superfamily member 5 (Homo sapiens (Human))	BDBM50325994 ((2S,2'S,2''S)-N,N',N''-((4S,4'S,4''S,7S,7'S,7''S)-...) Show SMILES C[C@H]1NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC1=O |r| Show InChI InChI=1S/C123H183N27O27/c1-76-109(163)145-95(29-14-23-62-131-104(158)32-8-5-20-65-134-116(170)98(68-80-36-48-86(152)49-37-80)149-122(176)101(71-83-42-54-89(155)55-43-83)143-107(161)74-137-113(167)92(128)26-11-17-59-125)119(173)140-78(3)111(165)147-96(30-15-24-63-132-105(159)33-9-6-21-66-135-117(171)99(69-81-38-50-87(153)51-39-81)150-123(177)102(72-84-44-56-90(156)57-45-84)144-108(162)75-138-114(168)93(129)27-12-18-60-126)120(174)141-77(2)110(164)146-94(118(172)139-76)28-13-22-61-130-103(157)31-7-4-19-64-133-115(169)97(67-79-34-46-85(151)47-35-79)148-121(175)100(70-82-40-52-88(154)53-41-82)142-106(160)73-136-112(166)91(127)25-10-16-58-124/h34-57,76-78,91-102,151-156H,4-33,58-75,124-129H2,1-3H3,(H,130,157)(H,131,158)(H,132,159)(H,133,169)(H,134,170)(H,135,171)(H,136,166)(H,137,167)(H,138,168)(H,139,172)(H,140,173)(H,141,174)(H,142,160)(H,143,161)(H,144,162)(H,145,163)(H,146,164)(H,147,165)(H,148,175)(H,149,176)(H,150,177)/t76-,77-,78-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Biologie Moléculaire et Cellulaire Curated by ChEMBL					Assay Description Inhibition of recombinant human CD40L:mouse CD8 tail binding to human CD40 by surface plasmon resonance method				Nat Chem Biol 1: 377-82 (2005) BindingDB Entry DOI: 10.7270/Q2WD40SN
					More data for this Ligand-Target Pair