Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 434.7 BDBM50247016

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))	BDBM50247016 (1,3-dicyclooctyl-2-((5,6-dihydroimidazo[2,1-b]thia...) Show SMILES C(S\C(NC1CCCCCCC1)=N/C1CCCCCCC1)C1=CSC2=NCCN12 |t:23,26| Show InChI InChI=1S/C23H38N4S2/c1-3-7-11-19(12-8-4-1)25-22(26-20-13-9-5-2-6-10-14-20)28-17-21-18-29-23-24-15-16-27(21)23/h18-20H,1-17H2,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization				J Med Chem 51: 7915-20 (2008) Article DOI: 10.1021/jm801065q BindingDB Entry DOI: 10.7270/Q2JD4WNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247016 (1,3-dicyclooctyl-2-((5,6-dihydroimidazo[2,1-b]thia...) Show SMILES C(S\C(NC1CCCCCCC1)=N/C1CCCCCCC1)C1=CSC2=NCCN12 |t:23,26| Show InChI InChI=1S/C23H38N4S2/c1-3-7-11-19(12-8-4-1)25-22(26-20-13-9-5-2-6-10-14-20)28-17-21-18-29-23-24-15-16-27(21)23/h18-20H,1-17H2,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [125I]CXCL12 from CXCR4 in human CEM cells				J Med Chem 51: 7915-20 (2008) Article DOI: 10.1021/jm801065q BindingDB Entry DOI: 10.7270/Q2JD4WNH
					More data for this Ligand-Target Pair