Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 555.1 BDBM166497

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))	BDBM166497 (US9073853, 56) Show SMILES COc1cc(CN(C[C@H]2CC[C@@H](CC2)C(O)=O)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O |r,wU:17.18,8.7,wD:11.14,(4.82,-2.54,;3.48,-3.31,;2.15,-2.54,;.82,-3.31,;-.52,-2.54,;-1.85,-3.31,;-3.19,-2.54,;-3.19,-1,;-2.1,.09,;-2.49,1.58,;-1.41,2.67,;.08,2.27,;.48,.78,;-.61,-.31,;1.17,3.36,;.77,4.85,;2.66,2.96,;-4.52,-3.31,;-4.52,-4.85,;-5.85,-2.54,;-5.85,-1,;-7.19,-.23,;-8.52,-1,;-9.85,-.23,;-8.52,-2.54,;-7.19,-3.31,;-.52,-1,;.82,-.23,;2.15,-1,;3.48,-.23,;4.82,-1,;6.15,-.23,;7.48,-1,;7.48,-2.54,;6.15,-3.31,;8.95,-3.01,;9.85,-1.77,;8.95,-.52,;9.35,.97,)| Show InChI InChI=1S/C31H39ClN2O5/c1-21(24-11-13-27(32)14-12-24)33(19-22-5-9-26(10-6-22)31(37)38)20-23-7-8-25(28(18-23)39-2)4-3-17-34-29(35)15-16-30(34)36/h7-8,11-14,18,21-22,26H,3-6,9-10,15-17,19-20H2,1-2H3,(H,37,38)/t21-,22-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	215	n/a	n/a	n/a	n/a	n/a	n/a
SANOFI US Patent					Assay Description Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displac...				US Patent US9073853 (2015) BindingDB Entry DOI: 10.7270/Q2Q23Z10
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