Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 552.7 BDBM50207528

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/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))	BDBM50207528 (CHEMBL3925060) Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCCNC(N)=N)CS2 |r| Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-8-22-18-39-24-17-35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)26(38)23(36(24)25(22)37)9-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23+,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
University of Bergen Curated by ChEMBL					Assay Description Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...				Bioorg Med Chem 25: 646-657 (2017) Article DOI: 10.1016/j.bmc.2016.11.036 BindingDB Entry DOI: 10.7270/Q2RV0QPQ
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50207528 (CHEMBL3925060) Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCCNC(N)=N)CS2 |r| Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-8-22-18-39-24-17-35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)26(38)23(36(24)25(22)37)9-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23+,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
University of Bergen Curated by ChEMBL					Assay Description Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...				Bioorg Med Chem 25: 646-657 (2017) Article DOI: 10.1016/j.bmc.2016.11.036 BindingDB Entry DOI: 10.7270/Q2RV0QPQ
					More data for this Ligand-Target Pair