Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 575.8 BDBM50104248

Wt: 575.8 BDBM50488247

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

Found 2 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))	BDBM50488247 (CHEMBL2282502) Show SMILES CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)CCc1ccccc1 Show InChI InChI=1S/C34H45N3O3S/c1-3-24-37(34(38)20-19-29-13-7-4-8-14-29)32-22-26-36(27-23-32)25-21-31(30-15-9-5-10-16-30)28-35(2)41(39,40)33-17-11-6-12-18-33/h4-18,31-32H,3,19-28H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at Homo sapiens (human) CCR5 receptor				Citation and Details Article DOI: 10.1007/s00044-012-0138-3 BindingDB Entry DOI: 10.7270/Q2W3807W
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50104248 (CHEMBL82786 | N-{1-[(R)-4-(Benzenesulfonyl-methyl-...) Show SMILES CCCN(C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)CCc1ccccc1 Show InChI InChI=1S/C34H45N3O3S/c1-3-24-37(34(38)20-19-29-13-7-4-8-14-29)32-22-26-36(27-23-32)25-21-31(30-15-9-5-10-16-30)28-35(2)41(39,40)33-17-11-6-12-18-33/h4-18,31-32H,3,19-28H2,1-2H3/t31-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells				Bioorg Med Chem Lett 11: 2475-9 (2001) BindingDB Entry DOI: 10.7270/Q2319V4F
					More data for this Ligand-Target Pair