Reaction Details Report a problem with these data
Target
C-X-C chemokine receptor type 3
Ligand
BDBM166589
Substrate
n/a
Meas. Tech.
ChEMBL_1622750 (CHEMBL3865102)
IC50
26±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:
BDBM166589
Synonyms:
US9073853, 148
Type:
Small organic molecule
Emp. Form.:
C31H36ClFN2O6
Mol. Mass.:
587.079
SMILES:
COc1cc(CN(C[C@H]2CC[C@@H](CC2)C(O)=O)[C@H]2CCc3c2ccc(Cl)c3F)ccc1OCCN1C(=O)CCC1=O |r,wU:17.17,8.7,wD:11.14,(5.15,-2.3,;3.82,-3.07,;2.49,-2.3,;1.15,-3.07,;-.18,-2.3,;-1.52,-3.07,;-2.85,-2.3,;-2.85,-.76,;-1.76,.33,;-2.16,1.82,;-1.07,2.91,;.42,2.51,;.82,1.02,;-.27,-.07,;1.51,3.6,;1.11,5.08,;2.99,3.2,;-4.18,-3.07,;-4.18,-4.61,;-5.65,-5.08,;-6.55,-3.84,;-5.65,-2.59,;-6.27,-1.19,;-7.81,-1.02,;-8.71,-2.27,;-10.2,-1.87,;-8.08,-3.68,;-9.17,-4.77,;-.18,-.76,;1.15,.01,;2.49,-.76,;3.82,.01,;5.15,-.76,;6.49,.01,;7.82,-.76,;7.82,-2.3,;6.48,-3.06,;9.28,-2.79,;10.2,-1.55,;9.28,-.3,;9.68,1.19,)|
Structure:
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