BDBM50102032 CHEMBL2373001::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])-[#7])-[#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])-[#7])-c1ccc2ccccc2c1

InChI Key: InChIKey=IUJHSRQXKMWHKL-ACFTWUOWSA-N

Data: 1 IC50  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 2 hits for monomerid = 50102032   

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 (Homo sapiens (Human))	BDBM50102032 (CHEMBL2373001 | 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])-[#7])-[#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])-[#7])-c1ccc2ccccc2c1 Show InChI InChI=1S/C89H139N35O18S2/c90-34-4-3-16-57-73(131)118-62(22-11-41-111-89(104)142)82(140)124-42-12-23-67(124)80(138)120-64(44-49-26-32-54(126)33-27-49)77(135)117-59(19-8-38-108-86(99)100)72(130)115-60(21-10-40-110-88(103)141)74(132)121-65(78(136)112-56(69(92)127)17-6-36-106-84(95)96)46-143-144-47-66(79(137)119-63(43-48-24-30-53(125)31-25-48)76(134)116-58(71(129)114-57)18-7-37-107-85(97)98)122-81(139)68(52-29-28-50-13-1-2-14-51(50)45-52)123-75(133)61(20-9-39-109-87(101)102)113-70(128)55(91)15-5-35-105-83(93)94/h1-2,13-14,24-33,45,55-68,125-126H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,127)(H,112,136)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,139)(H,123,133)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,141)(H3,104,111,142)/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	4.60	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
C-X-C chemokine receptor type 4 (CXCR4) (Homo sapiens (Human))	BDBM50102032 (CHEMBL2373001 | 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])-[#7])-[#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])-[#7])-c1ccc2ccccc2c1 Show InChI InChI=1S/C89H139N35O18S2/c90-34-4-3-16-57-73(131)118-62(22-11-41-111-89(104)142)82(140)124-42-12-23-67(124)80(138)120-64(44-49-26-32-54(126)33-27-49)77(135)117-59(19-8-38-108-86(99)100)72(130)115-60(21-10-40-110-88(103)141)74(132)121-65(78(136)112-56(69(92)127)17-6-36-106-84(95)96)46-143-144-47-66(79(137)119-63(43-48-24-30-53(125)31-25-48)76(134)116-58(71(129)114-57)18-7-37-107-85(97)98)122-81(139)68(52-29-28-50-13-1-2-14-51(50)45-52)123-75(133)61(20-9-39-109-87(101)102)113-70(128)55(91)15-5-35-105-83(93)94/h1-2,13-14,24-33,45,55-68,125-126H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,127)(H,112,136)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,139)(H,123,133)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,141)(H3,104,111,142)/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	24	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Inhibitory concentration determined on an HIV infection model mediated by CXCR4				Bioorg Med Chem Lett 11: 1897-902 (2001) BindingDB Entry DOI: 10.7270/Q25X29FS
					More data for this Ligand-Target Pair