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Target
C-X-C chemokine receptor type 3
Ligand
BDBM166458
Substrate
n/a
Meas. Tech.
ChEMBL_1622750 (CHEMBL3865102)
IC50
44±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:
BDBM166458
Synonyms:
US9073853, 17
Type:
Small organic molecule
Emp. Form.:
C32H40N2O6
Mol. Mass.:
548.6698
SMILES:
CC(N(C[C@H]1CC[C@@H](CC1)C(O)=O)Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)c1ccc2OCCc2c1 |r,wU:4.3,wD:7.10,(-4,-4.85,;-4,-3.31,;-2.67,-2.54,;-2.67,-1,;-1.58,.09,;-1.98,1.58,;-.89,2.67,;.6,2.27,;1,.78,;-.09,-.31,;1.69,3.36,;1.29,4.85,;3.18,2.96,;-1.33,-3.31,;,-2.54,;,-1,;1.33,-.23,;2.67,-1,;4,-.23,;5.33,-1,;6.67,-.23,;8,-1,;8,-2.54,;6.67,-3.31,;9.47,-3.01,;10.37,-1.77,;9.47,-.52,;9.87,.97,;2.67,-2.54,;4,-3.31,;1.33,-3.31,;-5.33,-2.54,;-5.33,-1,;-6.67,-.23,;-8,-1,;-9.47,-.52,;-10.37,-1.77,;-9.47,-3.01,;-8,-2.54,;-6.67,-3.31,)|
Structure:
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