Reaction Details Report a problem with these data
Target
C-X-C chemokine receptor type 3
Ligand
BDBM50200693
Substrate
n/a
Meas. Tech.
ChEMBL_1622750 (CHEMBL3865102)
IC50
60±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:
BDBM50200693
Synonyms:
CHEMBL3965002
Type:
Small organic molecule
Emp. Form.:
C32H40N2O7
Mol. Mass.:
564.6692
SMILES:
COc1cc(CN(C[C@H]2CC[C@@H](CC2)C(O)=O)C(C)c2ccc3OCCc3c2)ccc1OCCN1C(=O)CCC1=O |r,wU:8.7,wD:11.14,(32.38,-52.25,;33.71,-51.47,;35.05,-52.22,;36.38,-51.44,;37.72,-52.21,;39.05,-51.43,;39.05,-49.9,;40.37,-49.12,;41.71,-49.88,;43.04,-49.09,;44.39,-49.85,;44.39,-51.39,;43.05,-52.17,;41.71,-51.41,;45.5,-52.46,;45.13,-53.96,;46.97,-52.03,;37.71,-49.14,;36.38,-49.92,;37.71,-47.6,;39.03,-46.83,;39.03,-45.29,;37.68,-44.53,;37.34,-43.02,;35.8,-42.87,;35.18,-44.29,;36.34,-45.32,;36.34,-46.85,;37.72,-53.75,;36.41,-54.53,;35.05,-53.77,;33.74,-54.56,;32.4,-53.8,;31.08,-54.59,;29.82,-53.7,;28.36,-54.19,;27.91,-55.66,;27.44,-52.96,;28.33,-51.7,;29.82,-52.16,;31.04,-51.24,)|
Structure:
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