Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 566.7 BDBM50441688

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))	BDBM50441688 (CHEMBL2435878) Show SMILES CNC(=O)c1ccc(Oc2ccc(CN3CCC(CC3)N3[C@@H](CN(C4CCCCC4)C3=O)c3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C35H42N4O3/c1-36-34(40)28-14-18-32(19-15-28)42-31-16-12-26(13-17-31)24-37-22-20-30(21-23-37)39-33(27-8-4-2-5-9-27)25-38(35(39)41)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,29-30,33H,3,6-7,10-11,20-25H2,1H3,(H,36,40)/t33-/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	9.60	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))	BDBM50441688 (CHEMBL2435878) Show SMILES CNC(=O)c1ccc(Oc2ccc(CN3CCC(CC3)N3[C@@H](CN(C4CCCCC4)C3=O)c3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C35H42N4O3/c1-36-34(40)28-14-18-32(19-15-28)42-31-16-12-26(13-17-31)24-37-22-20-30(21-23-37)39-33(27-8-4-2-5-9-27)25-38(35(39)41)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,29-30,33H,3,6-7,10-11,20-25H2,1H3,(H,36,40)/t33-/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	12	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))	BDBM50441688 (CHEMBL2435878) Show SMILES CNC(=O)c1ccc(Oc2ccc(CN3CCC(CC3)N3[C@@H](CN(C4CCCCC4)C3=O)c3ccccc3)cc2)cc1 |r| Show InChI InChI=1S/C35H42N4O3/c1-36-34(40)28-14-18-32(19-15-28)42-31-16-12-26(13-17-31)24-37-22-20-30(21-23-37)39-33(27-8-4-2-5-9-27)25-38(35(39)41)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,29-30,33H,3,6-7,10-11,20-25H2,1H3,(H,36,40)/t33-/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	45	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