Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 515.7 BDBM50104266

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))	BDBM50104266 (CHEMBL431009 | {1-[(S)-4-(Benzenesulfonyl-methyl-a...) Show SMILES CCCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)OC Show InChI InChI=1S/C28H41N3O4S/c1-4-5-19-31(28(32)35-3)26-17-21-30(22-18-26)20-16-25(24-12-8-6-9-13-24)23-29(2)36(33,34)27-14-10-7-11-15-27/h6-15,25-26H,4-5,16-23H2,1-3H3/t25-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	15	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))	BDBM50104266 (CHEMBL431009 | {1-[(S)-4-(Benzenesulfonyl-methyl-a...) Show SMILES CCCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)OC Show InChI InChI=1S/C28H41N3O4S/c1-4-5-19-31(28(32)35-3)26-17-21-30(22-18-26)20-16-25(24-12-8-6-9-13-24)23-29(2)36(33,34)27-14-10-7-11-15-27/h6-15,25-26H,4-5,16-23H2,1-3H3/t25-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	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