BDBM50399980 CHEMBL2181467

SMILES: NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1

InChI Key: InChIKey=LEINOXRFIYQSFV-ZPGRZCPFSA-N

Data: 1 KI  4 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50399980   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
chemokine (C-X-C motif) receptor 3 (Homo sapiens (Human))	BDBM50399980 (CHEMBL2181467) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	39.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells				J Med Chem 55: 10572-83 (2012) Article DOI: 10.1021/jm301240t BindingDB Entry DOI: 10.7270/Q27P90J8
					More data for this Ligand-Target Pair
chemokine (C-X-C motif) receptor 3 (Homo sapiens (Human))	BDBM50399980 (CHEMBL2181467) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	631	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) BindingDB Entry DOI: 10.7270/Q2T72KBR
					More data for this Ligand-Target Pair
chemokine (C-X-C motif) receptor 3 (Homo sapiens (Human))	BDBM50399980 (CHEMBL2181467) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	631	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay				J Med Chem 55: 10572-83 (2012) Article DOI: 10.1021/jm301240t BindingDB Entry DOI: 10.7270/Q27P90J8
					More data for this Ligand-Target Pair
chemokine (C-X-C motif) receptor 3 (Homo sapiens (Human))	BDBM50399980 (CHEMBL2181467) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	600	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) BindingDB Entry DOI: 10.7270/Q2T72KBR
					More data for this Ligand-Target Pair
chemokine (C-X-C motif) receptor 3 (Homo sapiens (Human))	BDBM50399980 (CHEMBL2181467) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	1.29E+3	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) BindingDB Entry DOI: 10.7270/Q2T72KBR
					More data for this Ligand-Target Pair