BDBM50102041 CHEMBL2372990::Derivative of T140 peptide

SMILES: [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#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](-[#8])=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])-[#7])-c1ccc2ccccc2c1

InChI Key: InChIKey=NBCWDEZSYGUHSL-GFIORFOWSA-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 = 50102041   

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))	BDBM50102041 (CHEMBL2372990 | Derivative of T140 peptide) Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#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](-[#8])=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])-[#7])-c1ccc2ccccc2c1 Show InChI InChI=1S/C89H137N33O20S2/c90-34-4-3-16-56-72(128)115-61(21-10-41-109-89(102)142)81(137)122-42-12-23-67(122)79(135)118-64(44-49-26-32-54(124)33-27-49)76(132)114-58(19-8-39-107-87(100)140)71(127)112-59(20-9-40-108-88(101)141)73(129)119-65(77(133)116-62(82(138)139)22-11-38-106-86(98)99)46-143-144-47-66(78(134)117-63(43-48-24-30-53(123)31-25-48)75(131)113-57(70(126)111-56)17-6-36-104-84(94)95)120-80(136)68(52-29-28-50-13-1-2-14-51(50)45-52)121-74(130)60(18-7-37-105-85(96)97)110-69(125)55(91)15-5-35-103-83(92)93/h1-2,13-14,24-33,45,55-68,123-124H,3-12,15-23,34-44,46-47,90-91H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H3,100,107,140)(H3,101,108,141)(H3,102,109,142)/t55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	7.80	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