BDBM50102045 CHEMBL2373003::Derivative of T140 peptide

SMILES: [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-c1ccc2ccccc2c1

InChI Key: InChIKey=KSWXKTOCMKKJIE-ZCCUMRHQSA-N

Data: 1 EC50

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 = 50102045   

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
C-X-C chemokine receptor type 4 (CXCR4) (Homo sapiens (Human))	BDBM50102045 (CHEMBL2373003 | Derivative of T140 peptide) Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-c1ccc2ccccc2c1 Show InChI InChI=1S/C89H138N32O19S2/c90-35-5-3-17-58-74(128)115-63(18-4-6-36-91)83(137)121-43-13-24-68(121)81(135)117-65(45-50-27-33-55(123)34-28-50)78(132)114-60(22-11-41-107-88(101)139)73(127)112-61(23-12-42-108-89(102)140)75(129)118-66(79(133)109-57(70(93)124)19-8-37-103-84(94)95)47-141-142-48-67(80(134)116-64(44-49-25-31-54(122)32-26-49)77(131)113-59(72(126)111-58)20-9-38-104-85(96)97)119-82(136)69(53-30-29-51-14-1-2-15-52(51)46-53)120-76(130)62(21-10-39-105-86(98)99)110-71(125)56(92)16-7-40-106-87(100)138/h1-2,14-15,25-34,46,56-69,122-123H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,124)(H,109,133)(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,129)(H,119,136)(H,120,130)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,138)(H3,101,107,139)(H3,102,108,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay				Bioorg Med Chem Lett 11: 1897-902 (2001) BindingDB Entry DOI: 10.7270/Q25X29FS
					More data for this Ligand-Target Pair