Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 580.7 BDBM50441695

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-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50441695 (CHEMBL2435879) Show SMILES CN(C)C(=O)c1ccc(Oc2ccc(CN3CCC(CC3)N3[C@@H](CN(C4CCCCC4)C3=O)c3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C36H44N4O3/c1-37(2)35(41)29-15-19-33(20-16-29)43-32-17-13-27(14-18-32)25-38-23-21-31(22-24-38)40-34(28-9-5-3-6-10-28)26-39(36(40)42)30-11-7-4-8-12-30/h3,5-6,9-10,13-20,30-31,34H,4,7-8,11-12,21-26H2,1-2H3/t34-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated f...				J Med Chem 56: 8049-65 (2013) Article DOI: 10.1021/jm401101p BindingDB Entry DOI: 10.7270/Q2445NX3
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50441695 (CHEMBL2435879) Show SMILES CN(C)C(=O)c1ccc(Oc2ccc(CN3CCC(CC3)N3[C@@H](CN(C4CCCCC4)C3=O)c3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C36H44N4O3/c1-37(2)35(41)29-15-19-33(20-16-29)43-32-17-13-27(14-18-32)25-38-23-21-31(22-24-38)40-34(28-9-5-3-6-10-28)26-39(36(40)42)30-11-7-4-8-12-30/h3,5-6,9-10,13-20,30-31,34H,4,7-8,11-12,21-26H2,1-2H3/t34-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation coun...				J Med Chem 56: 8049-65 (2013) Article DOI: 10.1021/jm401101p BindingDB Entry DOI: 10.7270/Q2445NX3
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50441695 (CHEMBL2435879) Show SMILES CN(C)C(=O)c1ccc(Oc2ccc(CN3CCC(CC3)N3[C@@H](CN(C4CCCCC4)C3=O)c3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C36H44N4O3/c1-37(2)35(41)29-15-19-33(20-16-29)43-32-17-13-27(14-18-32)25-38-23-21-31(22-24-38)40-34(28-9-5-3-6-10-28)26-39(36(40)42)30-11-7-4-8-12-30/h3,5-6,9-10,13-20,30-31,34H,4,7-8,11-12,21-26H2,1-2H3/t34-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Curated by ChEMBL					Assay Description Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV...				J Med Chem 56: 8049-65 (2013) Article DOI: 10.1021/jm401101p BindingDB Entry DOI: 10.7270/Q2445NX3
					More data for this Ligand-Target Pair