BDBM50326697 (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-18-(2-amino-2-oxoethyl)-1-((S)-1-((S)-2-amino-3-(5-(dimethylamino)-1,3-dioxoisoindolin-2-yl)propanoyl)pyrrolidin-2-yl)-15-(3-amino-3-oxopropyl)-3,12,27-tris(4-aminobutyl)-6-(4-hydroxybenzyl)-21,36-bis((R)-1-hydroxyethyl)-24,30-diisobutyl-9-isopropyl-33-methyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-2,5,8,11,14,17,20,23,26,29,32,35-dodecaazaheptatriacontan-37-oic acid::CHEMBL1253324

SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)c2ccc(cc2C1=O)N(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O

InChI Key: InChIKey=ZIKFNDGSWAGEOZ-WHRWCGRJSA-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 = 50326697   

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
HLA class II histocompatibility antigen DRB1-1 (Homo sapiens (Human))	BDBM50326697 ((3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-18-...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)c2ccc(cc2C1=O)N(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O |r| Show InChI InChI=1S/C82H131N21O22/c1-41(2)35-57(72(114)89-44(7)67(109)100-66(46(9)105)82(124)125)94-69(111)53(19-12-15-31-83)90-73(115)58(36-42(3)4)97-78(120)65(45(8)104)99-75(117)60(39-63(88)108)96-71(113)56(29-30-62(87)107)91-68(110)55(21-14-17-33-85)93-77(119)64(43(5)6)98-74(116)59(37-47-23-26-49(106)27-24-47)95-70(112)54(20-13-16-32-84)92-76(118)61-22-18-34-102(61)81(123)52(86)40-103-79(121)50-28-25-48(101(10)11)38-51(50)80(103)122/h23-28,38,41-46,52-61,64-66,104-106H,12-22,29-37,39-40,83-86H2,1-11H3,(H2,87,107)(H2,88,108)(H,89,114)(H,90,115)(H,91,110)(H,92,118)(H,93,119)(H,94,111)(H,95,112)(H,96,113)(H,97,120)(H,98,116)(H,99,117)(H,100,109)(H,124,125)/t44-,45+,46+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-/m0/s1	PDB MMDB NCI pathway Reactome pathway B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA				Nat Chem Biol 3: 222-8 (2007) Article DOI: 10.1038/nchembio868 BindingDB Entry DOI: 10.7270/Q2HT2PJR
					More data for this Ligand-Target Pair