Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 556.0 BDBM50200678

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

Found 1 hit 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-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50200678 (CHEMBL3970774) Show SMILES C[C@H](N(C[C@H]1CC[C@@H](CC1)C(O)=O)Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(C)c1)c1ccc(Cl)cc1 |r,wU:1.0,4.3,wD:7.10,(33.96,-33.61,;33.96,-32.07,;35.32,-31.35,;35.32,-29.8,;36.72,-29.07,;36.72,-27.54,;38.13,-26.81,;39.44,-27.62,;39.44,-29.16,;38.03,-29.89,;40.79,-26.9,;42.1,-27.71,;40.79,-25.36,;36.59,-32.15,;36.59,-33.69,;35.23,-34.42,;35.23,-35.96,;36.5,-36.76,;36.5,-38.3,;37.76,-39.11,;37.76,-40.65,;36.4,-41.52,;36.4,-43.06,;37.61,-44.01,;34.92,-43.5,;34.05,-42.22,;32.51,-42.22,;35,-41,;34.56,-39.52,;37.86,-36.03,;39.17,-36.83,;37.86,-34.49,;32.65,-31.27,;31.29,-31.99,;30.04,-31.19,;30.04,-29.65,;28.73,-28.83,;31.38,-28.92,;32.65,-29.72,)| Show InChI InChI=1S/C30H38ClN3O5/c1-20-16-23(6-13-27(20)39-15-14-34-28(35)19-32(3)30(34)38)18-33(21(2)24-9-11-26(31)12-10-24)17-22-4-7-25(8-5-22)29(36)37/h6,9-13,16,21-22,25H,4-5,7-8,14-15,17-19H2,1-3H3,(H,36,37)/t21-,22-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Co. Ltd Curated by ChEMBL					Assay Description Displacement of [125I]-CXCL10 from human recombinant CXCR3 transfected in Flp-In-CHO cell membranes after 60 mins by gamma counting method				Bioorg Med Chem Lett 26: 5418-5428 (2016) Article DOI: 10.1016/j.bmcl.2016.10.035 BindingDB Entry DOI: 10.7270/Q28S4RW9
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