Reaction Details Report a problem with these data
Target
C-C chemokine receptor type 5
Ligand
BDBM50583784
Substrate
n/a
Meas. Tech.
ChEMBL_2158159 (CHEMBL5042909)
EC50
93±n/a nM
Citation
 Huang, B; Wang, H; Zheng, Y; Li, M; Kang, G; Barreto-de-Souza, V; Nassehi, N; Knapp, PE; Selley, DE; Hauser, KF; Zhang, Y Structure-Based Design and Development of Chemical Probes Targeting Putative MOR-CCR5 Heterodimers to Inhibit Opioid Exacerbated HIV-1 Infectivity. J Med Chem 64:7702-7723 (2021) [PubMed]  Article 
Target
Name:
C-C chemokine receptor type 5
Synonyms:
C-C CKR-5 | C-C chemokine receptor type 5 | CC-CKR-5 | CCR-5 | CCR5 | CCR5/mu opioid receptor complex | CCR5_HUMAN | CD_antigen=CD195 | CHEMR13 | CMKBR5 | HIV-1 fusion coreceptor
Type:
Enzyme
Mol. Mass.:
40540.21
Organism:
Homo sapiens (Human)
Description:
P51681
Residue:
352
Sequence:
MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL
  
Inhibitor
Name:
BDBM50583784
Synonyms:
CHEMBL5074744
Type:
Small organic molecule
Emp. Form.:
C65H92F2N10O10
Mol. Mass.:
1211.4838
SMILES:
[H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3|
Structure:
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