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Target
Envelope glycoprotein gp160
Ligand
BDBM50436326
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
5.2±n/a nM
Citation
 Morellato-Castillo, L; Acharya, P; Combes, O; Michiels, J; Descours, A; Ramos, OH; Yang, Y; Vanham, G; Ariën, KK; Kwong, PD; Martin, L; Kessler, P Interfacial cavity filling to optimize CD4-mimetic miniprotein interactions with HIV-1 surface glycoprotein. J Med Chem 56:5033-47 (2013) [PubMed]  Article
Target
Name:
Envelope glycoprotein gp160
Synonyms:
ENV_HV1S1 | Env polyprotein | Glycoprotein 120 | Glycoprotein 41 | SU | Surface protein gp120 | TM | Transmembrane protein gp41 | env | gp120 | gp41
Type:
PROTEIN
Mol. Mass.:
96162.42
Organism:
Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
Description:
ChEMBL_107610
Residue:
847
Sequence:
MRVKGIRKNYQHLWRGGTLLLGMLMICSAVEKLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQEIVLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTPLCVTLHCTNLKNATNTKSSNWKEMDRGEIKNCSFKVTTSIRNKMQKEYALFYKLDVVPIDNDNTSYKLINCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNDKKFNGSGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEGVVIRSENFTDNAKTIIVQLKESVEINCTRPNNNTRKSITIGPGRAFYATGDIIGDIRQAHCNISGEKWNNTLKQIVTKLQAQFGNKTIVFKQSSGGDPEIVMHSFNCGGEFFYCNSTQLFNSTWNNTIGPNNTNGTITLPCRIKQIINRWQEVGKAMYAPPIRGQIRCSSNITGLLLTRDGGKEISNTTEIFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTKAKRRVVQREKRAVTLGAMFLGFLGAAGSTMGARSLTLTVQARQLLSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARVLAVERYLKDQQLLGIWGCSGKLICTTAVPWNASWSNKSLDQIWNNMTWMEWEREIDNYTNLIYTLIEESQNQQEKNEQELLELDKWASLWNWFDISKWLWYIKIFIMIVGGLVGLRIVFTVLSIVNRVRQGYSPLSFQTRFPAPRGPDRPEGIEEEGGERDRDRSSPLVHGLLALIWDDLRSLCLFSYHRLRDLILIAARIVELLGRRGWEALKYWGNLLQYWIQELKNSAVSLFDAIAIAVAEGTDRIIEVAQRIGRAFLHIPRRIRQGFERALL
  
Inhibitor
Name:
BDBM50436326
Synonyms:
CHEMBL3037789
Type:
Small organic molecule
Emp. Form.:
C135H216N38O32S6
Mol. Mass.:
3075.785
SMILES:
CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O |r,wU:79.81,58.58,173.180,190.197,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.175,40.208,wD:87.89,69.70,54.54,182.189,35.207,20.20,119.121,104.106,130.133,149.153,44.44,204.211,(60.97,-88.53,;60.97,-90.07,;62.29,-90.84,;59.62,-90.84,;59.62,-92.39,;58.29,-93.16,;56.95,-92.39,;56.95,-90.84,;55.62,-93.16,;54.28,-92.39,;52.94,-93.16,;52.94,-94.69,;51.61,-92.39,;51.61,-90.84,;52.94,-90.07,;52.94,-88.53,;54.28,-90.84,;50.27,-93.16,;48.94,-92.39,;48.94,-90.84,;47.61,-93.16,;47.61,-94.69,;48.94,-95.47,;46.28,-92.39,;44.93,-93.16,;44.93,-94.69,;43.61,-92.39,;43.61,-90.84,;44.93,-90.07,;44.93,-88.53,;46.28,-87.76,;46.28,-86.22,;42.26,-93.16,;40.94,-92.39,;40.94,-90.84,;39.59,-93.16,;39.59,-94.69,;40.94,-95.47,;37.91,-79.19,;39.3,-78.58,;39.49,-77.04,;40.9,-76.43,;42.14,-77.35,;41.96,-78.87,;43.54,-76.73,;43.73,-75.2,;44.79,-77.65,;46.2,-77.04,;46.38,-75.51,;47.44,-77.95,;47.26,-79.49,;45.86,-80.1,;24.89,-95.47,;23.58,-94.69,;23.58,-93.16,;22.23,-92.39,;20.9,-93.16,;20.9,-94.69,;19.56,-92.39,;19.56,-90.84,;20.9,-90.07,;22.24,-90.85,;23.58,-90.07,;23.56,-88.54,;22.22,-87.78,;20.9,-88.56,;18.23,-93.16,;16.9,-92.39,;16.9,-90.84,;15.56,-93.16,;15.56,-94.69,;16.9,-95.47,;18.28,-94.85,;19.33,-95.99,;18.56,-97.33,;17.07,-97.01,;14.23,-92.39,;12.89,-93.16,;12.89,-94.69,;11.56,-92.39,;11.56,-90.84,;12.89,-90.07,;12.89,-88.53,;14.23,-90.84,;10.22,-93.16,;8.89,-92.39,;8.89,-90.84,;7.55,-93.16,;7.55,-94.69,;8.89,-95.47,;10.22,-94.69,;8.89,-97.01,;6.22,-92.39,;6.22,-90.84,;7.55,-90.07,;4.86,-90.07,;4.87,-88.51,;6.21,-87.73,;62.15,-87.95,;62.09,-86.41,;63.41,-85.59,;64.77,-86.31,;64.82,-87.85,;63.5,-88.67,;66.17,-88.57,;67.48,-87.76,;67.44,-86.22,;68.74,-85.41,;68.7,-83.86,;70.01,-83.05,;71.37,-83.77,;69.95,-81.51,;66.23,-90.12,;67.59,-90.84,;68.89,-90.03,;67.64,-92.38,;66.3,-93.16,;64.96,-92.39,;64.96,-90.84,;63.63,-93.16,;63.63,-94.69,;64.96,-95.47,;64.96,-97.01,;66.3,-94.69,;62.29,-92.39,;60.97,-93.16,;60.97,-94.69,;63.35,-84.05,;64.66,-83.23,;62,-83.32,;61.94,-81.78,;63.25,-80.97,;60.59,-81.06,;59.27,-81.88,;60.53,-79.52,;61.89,-78.38,;61.21,-76.84,;59.54,-77.02,;59.46,-78.56,;58.06,-79.18,;57.88,-80.7,;56.82,-78.25,;55.4,-78.87,;55.22,-80.41,;56.46,-81.31,;53.81,-81.01,;54.17,-77.95,;54.34,-76.42,;52.75,-78.57,;51.51,-77.65,;51.7,-76.13,;50.45,-75.2,;50.62,-73.66,;49.36,-72.77,;47.96,-73.4,;46.73,-72.5,;45.34,-73.12,;44.1,-72.23,;42.71,-72.85,;41.48,-71.95,;41.64,-70.44,;40.41,-69.55,;39.02,-70.16,;38.85,-71.68,;40.09,-72.58,;47.79,-74.92,;49.05,-75.82,;50.09,-78.26,;49.92,-79.79,;48.87,-77.34,;24.89,-92.39,;24.89,-90.84,;26.24,-93.16,;27.57,-92.39,;27.57,-90.84,;28.92,-90.07,;28.92,-88.53,;27.57,-87.76,;30.24,-87.76,;28.92,-93.16,;28.92,-94.69,;30.24,-92.39,;31.59,-93.16,;31.59,-94.69,;32.92,-95.47,;32.92,-97.01,;34.27,-94.69,;32.92,-92.39,;32.92,-90.84,;34.27,-93.16,;35.6,-92.39,;35.6,-90.84,;36.92,-90.07,;36.92,-88.53,;38.26,-87.76,;38.26,-86.22,;36.92,-85.46,;39.59,-85.46,;36.92,-93.16,;36.92,-94.69,;38.26,-92.39,;38.25,-76.13,;38.42,-74.6,;36.84,-76.73,;35.62,-75.82,;35.79,-74.28,;34.55,-73.36,;37.2,-73.67,;34.2,-76.42,;32.95,-75.52,;34.02,-77.97,)|
Structure:
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