Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 457.6 BDBM50441745

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))	BDBM50441745 (CHEMBL2435874) Show SMILES O=C1N(C[C@H](N1C1CCN(Cc2ccc3nc[nH]c3c2)CC1)c1ccccc1)C1CCCCC1 |r| Show InChI InChI=1S/C28H35N5O/c34-28-32(23-9-5-2-6-10-23)19-27(22-7-3-1-4-8-22)33(28)24-13-15-31(16-14-24)18-21-11-12-25-26(17-21)30-20-29-25/h1,3-4,7-8,11-12,17,20,23-24,27H,2,5-6,9-10,13-16,18-19H2,(H,29,30)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	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))	BDBM50441745 (CHEMBL2435874) Show SMILES O=C1N(C[C@H](N1C1CCN(Cc2ccc3nc[nH]c3c2)CC1)c1ccccc1)C1CCCCC1 |r| Show InChI InChI=1S/C28H35N5O/c34-28-32(23-9-5-2-6-10-23)19-27(22-7-3-1-4-8-22)33(28)24-13-15-31(16-14-24)18-21-11-12-25-26(17-21)30-20-29-25/h1,3-4,7-8,11-12,17,20,23-24,27H,2,5-6,9-10,13-16,18-19H2,(H,29,30)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	91	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))	BDBM50441745 (CHEMBL2435874) Show SMILES O=C1N(C[C@H](N1C1CCN(Cc2ccc3nc[nH]c3c2)CC1)c1ccccc1)C1CCCCC1 |r| Show InChI InChI=1S/C28H35N5O/c34-28-32(23-9-5-2-6-10-23)19-27(22-7-3-1-4-8-22)33(28)24-13-15-31(16-14-24)18-21-11-12-25-26(17-21)30-20-29-25/h1,3-4,7-8,11-12,17,20,23-24,27H,2,5-6,9-10,13-16,18-19H2,(H,29,30)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	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