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Target
Envelope glycoprotein gp160
Ligand
BDBM50436318
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.320000±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:
BDBM50436318
Synonyms:
CHEMBL3037787
Type:
Small organic molecule
Emp. Form.:
C134H208N38O32S6
Mol. Mass.:
3055.711
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(OCCc4ccccc4)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:79.81,58.58,172.179,189.196,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.174,40.207,wD:87.89,69.70,54.54,181.188,35.206,20.20,119.121,104.106,130.133,149.153,44.44,203.210,(60.09,-21.23,;60.09,-22.77,;61.41,-23.54,;58.74,-23.54,;58.74,-25.09,;57.4,-25.86,;56.07,-25.09,;56.07,-23.54,;54.74,-25.86,;53.4,-25.09,;52.06,-25.86,;52.06,-27.4,;50.73,-25.09,;50.73,-23.54,;52.06,-22.77,;52.06,-21.23,;53.4,-23.54,;49.39,-25.86,;48.06,-25.09,;48.06,-23.54,;46.73,-25.86,;46.73,-27.4,;48.06,-28.18,;45.4,-25.09,;44.05,-25.86,;44.05,-27.4,;42.73,-25.09,;42.73,-23.54,;44.05,-22.77,;44.05,-21.23,;45.4,-20.47,;45.4,-18.93,;41.38,-25.86,;40.06,-25.09,;40.06,-23.54,;38.71,-25.86,;38.71,-27.4,;40.06,-28.18,;37.03,-11.89,;38.42,-11.28,;38.61,-9.75,;40.02,-9.14,;41.26,-10.05,;41.08,-11.58,;42.67,-9.43,;42.86,-7.91,;43.91,-10.36,;45.32,-9.74,;45.5,-8.22,;46.56,-10.65,;46.38,-12.19,;44.98,-12.81,;24.01,-28.18,;22.7,-27.4,;22.7,-25.86,;21.36,-25.09,;20.02,-25.86,;20.02,-27.4,;18.69,-25.09,;18.69,-23.54,;20.02,-22.77,;21.36,-23.55,;22.7,-22.77,;22.69,-21.24,;21.34,-20.48,;20.02,-21.26,;17.35,-25.86,;16.02,-25.09,;16.02,-23.54,;14.68,-25.86,;14.68,-27.4,;16.02,-28.18,;17.4,-27.55,;18.45,-28.69,;17.68,-30.03,;16.19,-29.72,;13.35,-25.09,;12.02,-25.86,;12.02,-27.4,;10.68,-25.09,;10.68,-23.54,;12.02,-22.77,;12.02,-21.23,;13.35,-23.54,;9.35,-25.86,;8.01,-25.09,;8.01,-23.54,;6.68,-25.86,;6.68,-27.4,;8.01,-28.18,;9.35,-27.4,;8.01,-29.71,;5.34,-25.09,;5.34,-23.54,;6.67,-22.77,;3.99,-22.77,;4,-21.21,;5.34,-20.43,;61.27,-20.66,;61.21,-19.11,;62.53,-18.29,;63.88,-19.02,;63.94,-20.55,;62.62,-21.37,;65.29,-21.27,;66.59,-20.46,;66.56,-18.92,;67.86,-18.11,;67.82,-16.56,;69.12,-15.75,;70.48,-16.48,;69.07,-14.21,;65.35,-22.82,;66.71,-23.55,;68.01,-22.73,;66.76,-25.09,;65.42,-25.86,;64.08,-25.09,;64.08,-23.54,;62.75,-25.86,;62.75,-27.4,;64.08,-28.18,;64.08,-29.71,;65.42,-27.4,;61.41,-25.09,;60.09,-25.86,;60.09,-27.4,;62.47,-16.75,;63.78,-15.94,;61.12,-16.02,;61.06,-14.49,;62.37,-13.67,;59.7,-13.76,;58.39,-14.58,;59.65,-12.22,;61.01,-11.08,;60.33,-9.54,;58.66,-9.72,;58.58,-11.27,;57.18,-11.89,;57,-13.41,;55.94,-10.96,;54.52,-11.57,;54.34,-13.12,;55.58,-14.02,;52.93,-13.71,;53.29,-10.65,;53.46,-9.13,;51.87,-11.27,;50.63,-10.35,;50.82,-8.83,;49.57,-7.9,;49.74,-6.37,;48.48,-5.47,;47.08,-6.1,;45.85,-5.21,;44.46,-5.83,;43.22,-4.93,;43.38,-3.42,;44.78,-2.8,;44.94,-1.29,;43.71,-.39,;42.31,-1.02,;42.16,-2.53,;46.91,-7.62,;48.17,-8.53,;49.21,-10.96,;49.04,-12.49,;47.99,-10.04,;24.01,-25.09,;24.01,-23.54,;25.36,-25.86,;26.69,-25.09,;26.69,-23.54,;28.04,-22.77,;28.04,-21.23,;26.69,-20.47,;29.36,-20.47,;28.04,-25.86,;28.04,-27.4,;29.36,-25.09,;30.71,-25.86,;30.71,-27.4,;32.04,-28.18,;32.04,-29.71,;33.39,-27.4,;32.04,-25.09,;32.04,-23.54,;33.39,-25.86,;34.72,-25.09,;34.72,-23.54,;36.04,-22.77,;36.04,-21.23,;37.38,-20.47,;37.38,-18.93,;36.04,-18.16,;38.71,-18.16,;36.04,-25.86,;36.04,-27.4,;37.38,-25.09,;37.37,-8.83,;37.54,-7.3,;35.96,-9.43,;34.74,-8.53,;34.91,-6.98,;33.67,-6.07,;36.32,-6.37,;33.32,-9.13,;32.07,-8.22,;33.14,-10.67,)|
Structure:
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