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Target
C-X-C chemokine receptor type 3
Ligand
BDBM166455
Substrate
n/a
Meas. Tech.
ChEMBL_1622750 (CHEMBL3865102)
IC50
25±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:
BDBM166455
Synonyms:
US9073853, 14
Type:
Small organic molecule
Emp. Form.:
C31H36Cl2N2O6
Mol. Mass.:
603.533
SMILES:
COc1cc(CN(C[C@H]2CC[C@@H](CC2)C(O)=O)[C@H]2CCc3c2ccc(Cl)c3Cl)ccc1OCCN1C(=O)CCC1=O |r,wU:17.17,8.7,wD:11.14,(5.16,-2.3,;3.82,-3.07,;2.49,-2.3,;1.16,-3.07,;-.18,-2.3,;-1.51,-3.07,;-2.85,-2.3,;-2.85,-.76,;-1.76,.33,;-2.15,1.82,;-1.07,2.91,;.42,2.51,;.82,1.02,;-.27,-.07,;1.51,3.6,;1.11,5.08,;3,3.2,;-4.18,-3.07,;-4.18,-4.61,;-5.64,-5.08,;-6.55,-3.84,;-5.64,-2.59,;-6.27,-1.19,;-7.8,-1.02,;-8.71,-2.27,;-10.19,-1.87,;-8.08,-3.68,;-9.11,-4.71,;-.18,-.76,;1.16,.01,;2.49,-.76,;3.82,.01,;5.16,-.76,;6.49,.01,;7.82,-.76,;9.29,-.28,;10.06,1.05,;10.19,-1.53,;9.29,-2.77,;7.82,-2.3,;6.49,-3.07,)|
Structure:
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