Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 587.6 BDBM208773

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

Found 3 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))	BDBM208773 (US9266876, 240) Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2ccc(cc2[nH]1)C1CCNCC1)C(F)(F)F Show InChI InChI=1S/C27H32F3N9OS/c1-15-13-37(10-11-38(15)22(40)14-39-17(3)32-16(2)36-39)25-23(35-26(41-25)27(28,29)30)24-33-20-5-4-19(12-21(20)34-24)18-6-8-31-9-7-18/h4-5,12,15,18,31H,6-11,13-14H2,1-3H3,(H,33,34)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	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))	BDBM208773 (US9266876, 240) Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2ccc(cc2[nH]1)C1CCNCC1)C(F)(F)F Show InChI InChI=1S/C27H32F3N9OS/c1-15-13-37(10-11-38(15)22(40)14-39-17(3)32-16(2)36-39)25-23(35-26(41-25)27(28,29)30)24-33-20-5-4-19(12-21(20)34-24)18-6-8-31-9-7-18/h4-5,12,15,18,31H,6-11,13-14H2,1-3H3,(H,33,34)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00676 BindingDB Entry DOI: 10.7270/Q2222ZSK
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM208773 (US9266876, 240) Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2ccc(cc2[nH]1)C1CCNCC1)C(F)(F)F Show InChI InChI=1S/C27H32F3N9OS/c1-15-13-37(10-11-38(15)22(40)14-39-17(3)32-16(2)36-39)25-23(35-26(41-25)27(28,29)30)24-33-20-5-4-19(12-21(20)34-24)18-6-8-31-9-7-18/h4-5,12,15,18,31H,6-11,13-14H2,1-3H3,(H,33,34)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	307	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00676 BindingDB Entry DOI: 10.7270/Q2222ZSK
					More data for this Ligand-Target Pair