Reaction Details Report a problem with these data
Target
C-X-C chemokine receptor type 4
Ligand
BDBM50403809
Substrate
n/a
Meas. Tech.
ChEBML_102333
EC50
8.3±n/a nM
Citation
 Tamamura, H; Omagari, A; Oishi, S; Kanamoto, T; Yamamoto, N; Peiper, SC; Nakashima, H; Otaka, A; Fujii, N Pharmacophore identification of a specific CXCR4 inhibitor, T140, leads to development of effective anti-HIV agents with very high selectivity indexes. Bioorg Med Chem Lett 10:2633-7 (2000) [PubMed]  Article 
Target
Name:
C-X-C chemokine receptor type 4
Synonyms:
C-X-C chemokine receptor type 4 | C-X-C chemokine receptor type 4 (CXCR4) | CD_antigen=CD184 | CXC-R4 | CXCR-4 | CXCR4 | CXCR4_HUMAN | FB22 | Fusin | HM89 | LCR1 | LESTR | Leukocyte-derived seven transmembrane domain receptor | NPYRL | SDF-1 receptor | Stromal cell-derived factor 1 receptor
Type:
Enzyme
Mol. Mass.:
39754.61
Organism:
Homo sapiens (Human)
Description:
P61073
Residue:
352
Sequence:
MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
  
Inhibitor
Name:
BDBM50403809
Synonyms:
CHEMBL2370104
Type:
Small organic molecule
Emp. Form.:
C88H140N34O18S2
Mol. Mass.:
2026.4
SMILES:
[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N |wU:109.125,37.38,80.82,134.140,17.18,69.71,26.27,58.60,wD:54.95,49.109,123.136,95.98,8.9,1.0,(22.77,-6.28,;21.15,-5.36,;22.66,-5.04,;22.82,-3.5,;21.41,-2.87,;20.38,-4.01,;19.36,-2.86,;20.41,-1.73,;18.14,-1.92,;18.96,-.61,;20.49,-.66,;21.31,.64,;22.85,.6,;23.66,1.9,;16.75,-1.24,;15.28,-.85,;15.52,.67,;13.74,-.75,;13.68,.79,;15,1.61,;14.94,3.14,;16.25,3.96,;16.19,5.51,;12.2,-.94,;10.74,-1.44,;10.11,-.03,;9.42,-2.21,;8.52,-.95,;9.16,.44,;8.25,1.69,;8.88,3.1,;8,4.35,;6.46,4.21,;8.62,5.77,;8.25,-3.22,;7.32,-4.46,;6.01,-3.64,;6.64,-5.83,;5.19,-5.29,;4.94,-3.76,;3.5,-3.22,;3.24,-1.71,;4.43,-.73,;4.19,.79,;5.88,-1.27,;6.13,-2.79,;6.23,-7.32,;6.13,-8.86,;4.6,-8.9,;6.34,-10.39,;6.83,-11.84,;7.6,-13.18,;8.62,-14.33,;9.84,-15.28,;11.22,-15.96,;12.72,-16.36,;14.25,-16.45,;14.3,-17.99,;15.77,-16.25,;16.12,-17.75,;17.59,-18.2,;17.95,-19.7,;19.43,-20.15,;19.77,-21.64,;21.25,-22.1,;18.65,-22.71,;17.23,-15.75,;18.57,-14.98,;19.47,-16.24,;19.73,-13.97,;20.85,-15.03,;20.5,-16.52,;21.63,-17.58,;21.27,-19.08,;22.4,-20.13,;22.05,-21.63,;23.88,-19.69,;20.66,-12.75,;21.34,-11.37,;22.1,-11.91,;21.75,-9.88,;23.26,-10.13,;23.81,-11.57,;22.83,-12.77,;23.38,-14.21,;24.89,-14.46,;25.44,-15.91,;25.87,-13.26,;25.32,-11.81,;21.84,-8.34,;21.64,-6.81,;23.15,-6.46,;10.67,-17.4,;9.16,-17.65,;11.65,-18.59,;11.12,-20.04,;9.59,-20.28,;9.04,-21.71,;7.53,-21.97,;6.99,-23.41,;5.47,-23.67,;4.92,-25.11,;4.49,-22.47,;12.09,-21.22,;11.55,-22.66,;13.61,-20.97,;4.84,-10.74,;4.39,-12.21,;5.45,-13.33,;2.89,-12.56,;1.82,-11.43,;.29,-11.43,;-1.2,-11.83,;-2.04,-10.53,;-1.06,-9.34,;-1.32,-7.81,;-.12,-6.83,;1.33,-7.39,;1.57,-8.92,;.36,-9.88,;2.45,-14.03,;.94,-14.38,;-.11,-13.26,;.5,-15.86,;1.54,-16.98,;3.05,-16.63,;4.08,-17.75,;5.6,-17.4,;6.64,-18.52,;8.16,-18.17,;6.2,-20,;-1,-16.21,;-1.46,-17.68,;-.4,-18.8,;-2.96,-18.03,;-3.4,-19.5,;-4.01,-16.91,;-3.56,-15.42,;-4.61,-14.31,;-4.16,-12.83,;-5.22,-11.71,;-4.77,-10.23,;-6.72,-12.05,)|
Structure:
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