Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 442.5 BDBM50299175

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))	BDBM50299175 ((6aR,9R)-N9,N9-diethyl-N7-p-tolyl-6,6a,8,9-tetrahy...) Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccc(C)cc1 |r,c:21| Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-22-21-7-6-8-23-25(21)18(15-28-23)14-24(22)31(16-19)27(33)29-20-11-9-17(3)10-12-20/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	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))	BDBM50299175 ((6aR,9R)-N9,N9-diethyl-N7-p-tolyl-6,6a,8,9-tetrahy...) Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccc(C)cc1 |r,c:21| Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-22-21-7-6-8-23-25(21)18(15-28-23)14-24(22)31(16-19)27(33)29-20-11-9-17(3)10-12-20/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	313	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