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Target
Envelope glycoprotein gp160
Ligand
BDBM50436323
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
284±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:
BDBM50436323
Synonyms:
CHEMBL3037794
Type:
Small organic molecule
Emp. Form.:
C129H206N38O31S6
Mol. Mass.:
2977.642
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(cc1)C(C)C)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:79.81,58.58,166.172,183.189,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.167,40.200,wD:87.89,69.70,54.54,175.181,35.199,20.20,119.121,104.106,130.133,149.153,44.44,197.203,(95.71,-18.61,;95.71,-20.15,;97.03,-20.92,;94.36,-20.92,;94.36,-22.47,;93.03,-23.24,;91.69,-22.47,;91.69,-20.92,;90.36,-23.24,;89.02,-22.47,;87.68,-23.24,;87.68,-24.77,;86.35,-22.47,;86.35,-20.92,;87.68,-20.15,;87.68,-18.61,;89.02,-20.92,;85.01,-23.24,;83.69,-22.47,;83.69,-20.92,;82.35,-23.24,;82.35,-24.77,;83.69,-25.55,;81.02,-22.47,;79.67,-23.24,;79.67,-24.77,;78.35,-22.47,;78.35,-20.92,;79.67,-20.15,;79.67,-18.61,;81.02,-17.84,;81.02,-16.3,;77,-23.24,;75.68,-22.47,;75.68,-20.92,;74.33,-23.24,;74.33,-24.77,;75.68,-25.55,;72.65,-9.27,;74.04,-8.65,;74.23,-7.12,;75.64,-6.51,;76.88,-7.43,;76.71,-8.95,;78.29,-6.8,;78.48,-5.28,;79.53,-7.73,;80.94,-7.12,;81.12,-5.59,;82.18,-8.03,;82,-9.57,;80.6,-10.18,;59.63,-25.55,;58.32,-24.77,;58.32,-23.24,;56.97,-22.47,;55.64,-23.24,;55.64,-24.77,;54.31,-22.47,;54.31,-20.92,;55.64,-20.15,;56.98,-20.93,;58.32,-20.15,;58.31,-18.62,;56.96,-17.86,;55.64,-18.64,;52.97,-23.24,;51.64,-22.47,;51.64,-20.92,;50.3,-23.24,;50.3,-24.77,;51.64,-25.55,;53.02,-24.93,;54.07,-26.07,;53.3,-27.41,;51.81,-27.09,;48.97,-22.47,;47.63,-23.24,;47.63,-24.77,;46.3,-22.47,;46.3,-20.92,;47.63,-20.15,;47.63,-18.61,;48.97,-20.92,;44.96,-23.24,;43.63,-22.47,;43.63,-20.92,;42.3,-23.24,;42.3,-24.77,;43.63,-25.55,;44.96,-24.77,;43.63,-27.09,;40.96,-22.47,;40.96,-20.92,;42.29,-20.15,;39.6,-20.15,;39.61,-18.59,;40.96,-17.81,;96.89,-18.03,;96.83,-16.49,;98.15,-15.67,;99.51,-16.39,;99.56,-17.93,;98.24,-18.75,;100.91,-18.65,;102.22,-17.83,;102.18,-16.3,;103.49,-15.49,;103.44,-13.94,;104.75,-13.13,;106.11,-13.85,;104.7,-11.59,;100.97,-20.2,;102.33,-20.92,;103.63,-20.11,;102.38,-22.46,;101.04,-23.24,;99.7,-22.47,;99.7,-20.92,;98.38,-23.24,;98.38,-24.77,;99.7,-25.55,;99.7,-27.09,;101.04,-24.77,;97.03,-22.47,;95.71,-23.24,;95.71,-24.77,;98.1,-14.13,;99.4,-13.31,;96.74,-13.4,;96.69,-11.86,;97.99,-11.05,;95.33,-11.14,;94.01,-11.95,;95.27,-9.6,;96.63,-8.46,;95.95,-6.92,;94.28,-7.09,;94.21,-8.64,;92.8,-9.26,;92.62,-10.78,;91.56,-8.33,;90.14,-8.95,;89.96,-10.49,;91.21,-11.39,;88.55,-11.09,;88.91,-8.03,;89.09,-6.5,;87.49,-8.64,;86.25,-7.73,;86.44,-6.21,;85.19,-5.28,;85.36,-3.74,;84.1,-2.85,;82.7,-3.48,;82.53,-4.99,;83.79,-5.9,;81.47,-2.58,;81.63,-1.07,;80.08,-3.2,;84.84,-8.34,;84.66,-9.87,;83.61,-7.42,;59.63,-22.47,;59.63,-20.92,;60.98,-23.24,;62.31,-22.47,;62.31,-20.92,;63.66,-20.15,;63.66,-18.61,;62.31,-17.84,;64.98,-17.84,;63.66,-23.24,;63.66,-24.77,;64.98,-22.47,;66.33,-23.24,;66.33,-24.77,;67.66,-25.55,;67.66,-27.09,;69.01,-24.77,;67.66,-22.47,;67.66,-20.92,;69.01,-23.24,;70.34,-22.47,;70.34,-20.92,;71.66,-20.15,;71.66,-18.61,;73,-17.84,;73,-16.3,;71.66,-15.53,;74.33,-15.53,;71.66,-23.24,;71.66,-24.77,;73,-22.47,;72.99,-6.21,;73.16,-4.68,;71.59,-6.81,;70.36,-5.9,;70.53,-4.36,;69.29,-3.44,;71.94,-3.75,;68.94,-6.5,;67.69,-5.6,;68.76,-8.04,)|
Structure:
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