Reaction Details Report a problem with these data
Target
C-X-C chemokine receptor type 3
Ligand
BDBM166478
Substrate
n/a
Meas. Tech.
ChEMBL_1622750 (CHEMBL3865102)
IC50
76±n/a nM
Citation
 Bata, I; Tömösközi, Z; Buzder-Lantos, P; Vasas, A; Szeleczky, G; Bátori, S; Barta-Bodor, V; Balázs, L; Ferenczy, GG I. Discovery of a novel series of CXCR3 antagonists. Multiparametric optimization of N,N-disubstituted benzylamines. Bioorg Med Chem Lett 26:5418-5428 (2016) [PubMed]  Article 
Target
Name:
C-X-C chemokine receptor type 3
Synonyms:
AAO92295.1 | C-X-C chemokine receptor type 3 | C-X-C chemokine receptor type 3 (CXCR3) | C-X-C chemokine receptor type 3 (CXCR3A) | CXCR3 | CXCR3A | CXCR3_HUMAN | GPR9 | chemokine (C-X-C motif) receptor 3
Type:
Enzyme Catalytic Domain
Mol. Mass.:
40665.65
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
368
Sequence:
MVLEVSDHQVLNDAEVAALLENFSSSYDYGENESDSCCTSPPCPQDFSLNFDRAFLPALYSLLFLLGLLGNGAVAAVLLSRRTALSSTDTFLLHLAVADTLLVLTLPLWAVDAAVQWVFGSGLCKVAGALFNINFYAGALLLACISFDRYLNIVHATQLYRRGPPARVTLTCLAVWGLCLLFALPDFIFLSAHHDERLNATHCQYNFPQVGRTALRVLQLVAGFLLPLLVMAYCYAHILAVLLVSRGQRRLRAMRLVVVVVVAFALCWTPYHLVVLVDILMDLGALARNCGRESRVDVAKSVTSGLGYMHCCLNPLLYAFVGVKFRERMWMLLLRLGCPNQRGLQRQPSSSRRDSSWSETSEASYSGL
  
Inhibitor
Name:
BDBM166478
Synonyms:
US9073853, 37
Type:
Small organic molecule
Emp. Form.:
C31H38ClN3O6
Mol. Mass.:
584.103
SMILES:
COc1cc(CN(C[C@H]2CC[C@@H](CC2)C(O)=O)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O |r,wU:17.18,8.7,wD:11.14,(4.67,-2.54,;3.33,-3.31,;2,-2.54,;.67,-3.31,;-.67,-2.54,;-2,-3.31,;-3.33,-2.54,;-3.33,-1,;-2.25,.09,;-2.64,1.58,;-1.55,2.67,;-.07,2.27,;.33,.78,;-.76,-.31,;1.02,3.36,;.62,4.85,;2.51,2.96,;-4.67,-3.31,;-4.67,-4.85,;-6,-2.54,;-6,-1,;-7.34,-.23,;-8.67,-1,;-10,-.23,;-8.67,-2.54,;-7.34,-3.31,;-.67,-1,;.67,-.23,;2,-1,;3.33,-.23,;4.67,-1,;6,-.23,;7.34,-1,;8.67,-.23,;8.67,1.31,;10,-1,;10,-2.54,;8.67,-3.31,;8.67,-4.85,;7.34,-2.54,;6,-3.31,)|
Structure:
Search PDB for entries with ligand similarity: