Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 518.6 BDBM50299172

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 3 (Homo sapiens (Human))	BDBM50299172 ((6aR,9R)-4-benzyl-N9,N9-diethyl-N7-phenyl-6,6a,8,9...) Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3cn(Cc4ccccc4)c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:29| Show InChI InChI=1S/C33H34N4O2/c1-3-35(4-2)32(38)25-18-28-27-16-11-17-29-31(27)24(21-36(29)20-23-12-7-5-8-13-23)19-30(28)37(22-25)33(39)34-26-14-9-6-10-15-26/h5-18,21,25,30H,3-4,19-20,22H2,1-2H3,(H,34,39)/t25-,30-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay				Bioorg Med Chem Lett 19: 6185-8 (2009) Article DOI: 10.1016/j.bmcl.2009.09.002 BindingDB Entry DOI: 10.7270/Q2VX0GJN
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50299172 ((6aR,9R)-4-benzyl-N9,N9-diethyl-N7-phenyl-6,6a,8,9...) Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3cn(Cc4ccccc4)c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:29| Show InChI InChI=1S/C33H34N4O2/c1-3-35(4-2)32(38)25-18-28-27-16-11-17-29-31(27)24(21-36(29)20-23-12-7-5-8-13-23)19-30(28)37(22-25)33(39)34-26-14-9-6-10-15-26/h5-18,21,25,30H,3-4,19-20,22H2,1-2H3,(H,34,39)/t25-,30-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	590	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]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay				Bioorg Med Chem Lett 19: 6185-8 (2009) Article DOI: 10.1016/j.bmcl.2009.09.002 BindingDB Entry DOI: 10.7270/Q2VX0GJN
					More data for this Ligand-Target Pair