BDBM50398995 CHEMBL2180083

SMILES: [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#7]-[#6]-[#6]2)[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O

InChI Key: InChIKey=OEJRASGAKSKQGZ-YTCPBCGMSA-N

Data: 2 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 = 50398995   

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))	BDBM50398995 (CHEMBL2180083) Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#7]-[#6]-[#6]2)[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C36H45N9O6/c37-35(38)40-15-3-6-27-32(49)43-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(48)41-21-30(47)42-29(19-22-8-11-26(46)12-9-22)33(50)45-36(34(51)44-27)13-16-39-17-14-36/h1-2,4-5,7-12,18,27-29,39,46H,3,6,13-17,19-21H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,37,38,40)/t27-,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	562	n/a	n/a	n/a	n/a
University of Troms£ Curated by ChEMBL					Assay Description Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...				J Med Chem 55: 10287-91 (2012) Article DOI: 10.1021/jm300926y BindingDB Entry DOI: 10.7270/Q23779T3
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4) (Homo sapiens (Human))	BDBM50398995 (CHEMBL2180083) Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#7]-[#6]-[#6]2)[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C36H45N9O6/c37-35(38)40-15-3-6-27-32(49)43-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(48)41-21-30(47)42-29(19-22-8-11-26(46)12-9-22)33(50)45-36(34(51)44-27)13-16-39-17-14-36/h1-2,4-5,7-12,18,27-29,39,46H,3,6,13-17,19-21H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,37,38,40)/t27-,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	560	n/a	n/a	n/a	n/a
University of Troms£ Curated by ChEMBL					Assay Description Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...				J Med Chem 55: 10287-91 (2012) Article DOI: 10.1021/jm300926y BindingDB Entry DOI: 10.7270/Q23779T3
					More data for this Ligand-Target Pair