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Target
Envelope glycoprotein gp160
Ligand
BDBM50436316
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.500000±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:
BDBM50436316
Synonyms:
CHEMBL3037786
Type:
Small organic molecule
Emp. Form.:
C133H212N38O32S6
Mol. Mass.:
3047.732
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(OCCC4CCCC4)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:79.81,58.58,171.178,188.195,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.173,40.206,wD:87.89,69.70,54.54,180.187,35.205,20.20,119.121,104.106,130.133,149.153,44.44,202.209,(63.01,-80.03,;63.01,-81.56,;64.34,-82.33,;61.67,-82.33,;61.67,-83.88,;60.33,-84.65,;59,-83.88,;59,-82.33,;57.66,-84.65,;56.33,-83.88,;54.98,-84.65,;54.98,-86.19,;53.66,-83.88,;53.66,-82.33,;54.98,-81.56,;54.98,-80.03,;56.33,-82.33,;52.31,-84.65,;50.99,-83.88,;50.99,-82.33,;49.66,-84.65,;49.66,-86.19,;50.99,-86.97,;48.32,-83.88,;46.98,-84.65,;46.98,-86.19,;45.65,-83.88,;45.65,-82.33,;46.98,-81.56,;46.98,-80.03,;48.32,-79.26,;48.32,-77.72,;44.31,-84.65,;42.98,-83.88,;42.98,-82.33,;41.64,-84.65,;41.64,-86.19,;42.98,-86.97,;39.96,-70.68,;41.35,-70.07,;41.53,-68.54,;42.95,-67.93,;44.18,-68.84,;44.01,-70.37,;45.59,-68.22,;45.78,-66.7,;46.84,-69.15,;48.25,-68.54,;48.42,-67.01,;49.48,-69.44,;49.31,-70.98,;47.91,-71.6,;26.94,-86.97,;25.63,-86.19,;25.63,-84.65,;24.28,-83.88,;22.95,-84.65,;22.95,-86.19,;21.61,-83.88,;21.61,-82.33,;22.95,-81.56,;24.29,-82.34,;25.63,-81.56,;25.61,-80.04,;24.26,-79.27,;22.95,-80.05,;20.28,-84.65,;18.94,-83.88,;18.94,-82.33,;17.61,-84.65,;17.61,-86.19,;18.94,-86.97,;20.33,-86.35,;21.38,-87.48,;20.61,-88.82,;19.11,-88.51,;16.27,-83.88,;14.94,-84.65,;14.94,-86.19,;13.6,-83.88,;13.6,-82.33,;14.94,-81.56,;14.94,-80.03,;16.27,-82.33,;12.27,-84.65,;10.94,-83.88,;10.94,-82.33,;9.6,-84.65,;9.6,-86.19,;10.94,-86.97,;12.27,-86.19,;10.94,-88.51,;8.27,-83.88,;8.26,-82.33,;9.59,-81.56,;6.91,-81.57,;6.92,-80,;8.26,-79.22,;64.2,-79.45,;64.14,-77.9,;65.45,-77.08,;66.81,-77.81,;66.87,-79.35,;65.55,-80.17,;68.22,-80.06,;69.52,-79.25,;69.49,-77.71,;70.79,-76.9,;70.75,-75.36,;72.05,-74.54,;73.41,-75.27,;72,-73,;68.28,-81.61,;69.63,-82.34,;70.94,-81.53,;69.69,-83.88,;68.35,-84.65,;67,-83.88,;67,-82.33,;65.68,-84.65,;65.68,-86.19,;67,-86.97,;67,-88.51,;68.35,-86.19,;64.34,-83.88,;63.01,-84.65,;63.01,-86.19,;65.4,-75.54,;66.71,-74.73,;64.04,-74.82,;63.99,-73.28,;65.3,-72.46,;62.63,-72.55,;61.32,-73.37,;62.58,-71.01,;63.94,-69.88,;63.26,-68.33,;61.59,-68.51,;61.51,-70.06,;60.1,-70.68,;59.92,-72.2,;58.87,-69.75,;57.45,-70.37,;57.27,-71.91,;58.51,-72.81,;55.86,-72.5,;56.22,-69.44,;56.39,-67.92,;54.79,-70.06,;53.55,-69.14,;53.74,-67.62,;52.5,-66.7,;52.67,-65.16,;51.4,-64.26,;50.01,-64.9,;48.78,-64,;47.38,-64.62,;46.15,-63.72,;44.76,-64.34,;43.44,-63.59,;42.31,-64.61,;42.93,-66,;44.45,-65.84,;49.84,-66.41,;51.1,-67.32,;52.14,-69.76,;51.97,-71.28,;50.91,-68.83,;26.94,-83.88,;26.94,-82.33,;28.28,-84.65,;29.62,-83.88,;29.62,-82.33,;30.96,-81.56,;30.96,-80.03,;29.62,-79.26,;32.29,-79.26,;30.96,-84.65,;30.96,-86.19,;32.29,-83.88,;33.63,-84.65,;33.63,-86.19,;34.97,-86.97,;34.97,-88.51,;36.31,-86.19,;34.97,-83.88,;34.97,-82.33,;36.31,-84.65,;37.65,-83.88,;37.65,-82.33,;38.97,-81.56,;38.97,-80.03,;40.3,-79.26,;40.3,-77.72,;38.97,-76.95,;41.64,-76.95,;38.97,-84.65,;38.97,-86.19,;40.3,-83.88,;40.29,-67.62,;40.47,-66.09,;38.89,-68.22,;37.66,-67.32,;37.84,-65.77,;36.6,-64.86,;39.24,-65.16,;36.24,-67.92,;34.99,-67.01,;36.07,-69.46,)|
Structure:
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