BDBM50326698 (6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-6-((S)-2-amino-3-(6-(dimethylamino)-1,3-dioxo-1H-benzo[f]isoindol-2(3H)-yl)propanamido)-9-(hydroxymethyl)-1-imino-15,18,21,24,29-pentamethyl-12-(2-(methylthio)ethyl)-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazatriacontane-27-carboxylic acid::CHEMBL1253323

SMILES: [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#7]-1-[#6](=O)-c2cc3ccc(cc3cc2-[#6]-1=O)-[#7](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O

InChI Key: InChIKey=CGJGYKMDCCYHPJ-VRKXYQOASA-N

Data: 2 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 2 hits for monomerid = 50326698   

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))	BDBM50326698 ((6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-6-((S)-2-a...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#7]-1-[#6](=O)-c2cc3ccc(cc3cc2-[#6]-1=O)-[#7](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C49H74N14O13S/c1-23(2)17-36(48(75)76)60-41(68)27(6)56-39(66)25(4)54-38(65)24(3)55-40(67)26(5)57-43(70)35(14-16-77-9)59-45(72)37(22-64)61-44(71)34(11-10-15-53-49(51)52)58-42(69)33(50)21-63-46(73)31-19-28-12-13-30(62(7)8)18-29(28)20-32(31)47(63)74/h12-13,18-20,23-27,33-37,64H,10-11,14-17,21-22,50H2,1-9H3,(H,54,65)(H,55,67)(H,56,66)(H,57,70)(H,58,69)(H,59,72)(H,60,68)(H,61,71)(H,75,76)(H4,51,52,53)/t24-,25-,26-,27-,33-,34-,35-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	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 at acidic pH 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
HLA class II histocompatibility antigen DRB1-1 (Homo sapiens (Human))	BDBM50326698 ((6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-6-((S)-2-a...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#7]-1-[#6](=O)-c2cc3ccc(cc3cc2-[#6]-1=O)-[#7](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C49H74N14O13S/c1-23(2)17-36(48(75)76)60-41(68)27(6)56-39(66)25(4)54-38(65)24(3)55-40(67)26(5)57-43(70)35(14-16-77-9)59-45(72)37(22-64)61-44(71)34(11-10-15-53-49(51)52)58-42(69)33(50)21-63-46(73)31-19-28-12-13-30(62(7)8)18-29(28)20-32(31)47(63)74/h12-13,18-20,23-27,33-37,64H,10-11,14-17,21-22,50H2,1-9H3,(H,54,65)(H,55,67)(H,56,66)(H,57,70)(H,58,69)(H,59,72)(H,60,68)(H,61,71)(H,75,76)(H4,51,52,53)/t24-,25-,26-,27-,33-,34-,35-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11.5	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