Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5 BDBM208647

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-X-C chemokine receptor type 3/Guanine nucleotide-binding protein subunit alpha-15 (Homo sapiens (Human))	BDBM208647 (US9266876, Reference Example 114) Show SMILES O=C(Cn1cnc2cccnc12)N1CCN(CC1)c1ncsc1-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C22H20N8OS/c31-18(12-30-13-24-17-6-3-7-23-21(17)30)28-8-10-29(11-9-28)22-19(32-14-25-22)20-26-15-4-1-2-5-16(15)27-20/h1-7,13-14H,8-12H2,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.99E+3	n/a	n/a	n/a	n/a	7.4	37
Actelion Pharmaceuticals Ltd. US Patent					Assay Description The bioactivity of compounds is tested in a fluorometric imaging plate reader (FLIPR: Molecular Devices) using engineered CHO-K1 cells expressing the...				US Patent US9266876 (2016) BindingDB Entry DOI: 10.7270/Q2DB80NB
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM208647 (US9266876, Reference Example 114) Show SMILES O=C(Cn1cnc2cccnc12)N1CCN(CC1)c1ncsc1-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C22H20N8OS/c31-18(12-30-13-24-17-6-3-7-23-21(17)30)28-8-10-29(11-9-28)22-19(32-14-25-22)20-26-15-4-1-2-5-16(15)27-20/h1-7,13-14H,8-12H2,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00675 BindingDB Entry DOI: 10.7270/Q29K4G85
					More data for this Ligand-Target Pair