Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 744.9 BDBM50159701

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

Found 3 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))	BDBM50159701 (CHEMBL3786631) Show SMILES CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C45H52N4O6/c1-45(2,3)55-44(54)46-28-16-15-25-38(42(52)47-30-37(32-17-7-4-8-18-32)33-19-9-5-10-20-33)48-43(53)39-29-35-23-13-14-24-36(35)31-49(39)41(51)27-26-40(50)34-21-11-6-12-22-34/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t38-,39+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	59	n/a	n/a	n/a	n/a
Friedrich Alexander University Curated by ChEMBL					Assay Description Positive allosteric modulation of ProLink2-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment...				J Med Chem 59: 2222-43 (2016) Article DOI: 10.1021/acs.jmedchem.5b01965 BindingDB Entry DOI: 10.7270/Q2T72KBR
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50159701 (CHEMBL3786631) Show SMILES CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C45H52N4O6/c1-45(2,3)55-44(54)46-28-16-15-25-38(42(52)47-30-37(32-17-7-4-8-18-32)33-19-9-5-10-20-33)48-43(53)39-29-35-23-13-14-24-36(35)31-49(39)41(51)27-26-40(50)34-21-11-6-12-22-34/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t38-,39+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	234	n/a	n/a	n/a	n/a
Friedrich Alexander University Curated by ChEMBL					Assay Description Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment...				J Med Chem 59: 2222-43 (2016) Article DOI: 10.1021/acs.jmedchem.5b01965 BindingDB Entry DOI: 10.7270/Q2T72KBR
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50159701 (CHEMBL3786631) Show SMILES CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C45H52N4O6/c1-45(2,3)55-44(54)46-28-16-15-25-38(42(52)47-30-37(32-17-7-4-8-18-32)33-19-9-5-10-20-33)48-43(53)39-29-35-23-13-14-24-36(35)31-49(39)41(51)27-26-40(50)34-21-11-6-12-22-34/h4-14,17-24,37-39H,15-16,25-31H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t38-,39+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a
Friedrich Alexander University Curated by ChEMBL					Assay Description Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay				J Med Chem 59: 2222-43 (2016) Article DOI: 10.1021/acs.jmedchem.5b01965 BindingDB Entry DOI: 10.7270/Q2T72KBR
					More data for this Ligand-Target Pair