Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 655.2 BDBM50104273

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))	BDBM50104273 (CHEMBL310106 | {1-[(S)-4-(Benzenesulfonyl-methyl-a...) Show SMILES CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1)C(=O)OCc1cccc(c1)C(N)=O Show InChI InChI=1S/C34H43ClN4O5S/c1-3-18-39(34(41)44-25-26-9-7-11-28(22-26)33(36)40)31-16-20-38(21-17-31)19-15-29(27-10-8-12-30(35)23-27)24-37(2)45(42,43)32-13-5-4-6-14-32/h4-14,22-23,29,31H,3,15-21,24-25H2,1-2H3,(H2,36,40)/t29-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50104273 (CHEMBL310106 | {1-[(S)-4-(Benzenesulfonyl-methyl-a...) Show SMILES CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1)C(=O)OCc1cccc(c1)C(N)=O Show InChI InChI=1S/C34H43ClN4O5S/c1-3-18-39(34(41)44-25-26-9-7-11-28(22-26)33(36)40)31-16-20-38(21-17-31)19-15-29(27-10-8-12-30(35)23-27)24-37(2)45(42,43)32-13-5-4-6-14-32/h4-14,22-23,29,31H,3,15-21,24-25H2,1-2H3,(H2,36,40)/t29-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.800	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