Reaction Details Report a problem with these data
Target
Envelope glycoprotein gp160
Ligand
BDBM50436314
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.860000±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:
BDBM50436314
Synonyms:
CHEMBL3037790
Type:
Small organic molecule
Emp. Form.:
C130H208N38O33S6
Mol. Mass.:
3023.667
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(OCCCCO)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:79.81,58.58,169.175,186.192,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.170,40.203,wD:87.89,69.70,54.54,178.184,35.202,20.20,119.121,104.106,130.133,149.153,44.44,200.206,(57.53,-18.58,;57.53,-20.12,;58.85,-20.89,;56.18,-20.89,;56.18,-22.44,;54.85,-23.21,;53.52,-22.44,;53.52,-20.89,;52.18,-23.21,;50.85,-22.44,;49.5,-23.21,;49.5,-24.75,;48.18,-22.44,;48.18,-20.89,;49.5,-20.12,;49.5,-18.58,;50.85,-20.89,;46.83,-23.21,;45.51,-22.44,;45.51,-20.89,;44.18,-23.21,;44.18,-24.75,;45.51,-25.53,;42.84,-22.44,;41.5,-23.21,;41.5,-24.75,;40.17,-22.44,;40.17,-20.89,;41.5,-20.12,;41.5,-18.58,;42.84,-17.82,;42.84,-16.28,;38.83,-23.21,;37.5,-22.44,;37.5,-20.89,;36.16,-23.21,;36.16,-24.75,;37.5,-25.53,;34.48,-9.24,;35.87,-8.63,;36.05,-7.1,;37.46,-6.49,;38.7,-7.4,;38.53,-8.93,;40.11,-6.78,;40.3,-5.26,;41.36,-7.71,;42.77,-7.1,;42.94,-5.57,;44,-8,;43.82,-9.54,;42.43,-10.16,;21.46,-25.53,;20.15,-24.75,;20.15,-23.21,;18.8,-22.44,;17.47,-23.21,;17.47,-24.75,;16.13,-22.44,;16.13,-20.89,;17.47,-20.12,;18.81,-20.9,;20.15,-20.12,;20.13,-18.59,;18.78,-17.83,;17.47,-18.61,;14.8,-23.21,;13.46,-22.44,;13.46,-20.89,;12.13,-23.21,;12.13,-24.75,;13.46,-25.53,;14.85,-24.9,;15.9,-26.04,;15.13,-27.38,;13.64,-27.07,;10.8,-22.44,;9.46,-23.21,;9.46,-24.75,;8.13,-22.44,;8.13,-20.89,;9.46,-20.12,;9.46,-18.58,;10.8,-20.89,;6.79,-23.21,;5.46,-22.44,;5.46,-20.89,;4.12,-23.21,;4.12,-24.75,;5.46,-25.53,;6.79,-24.75,;5.46,-27.07,;2.79,-22.44,;2.79,-20.89,;4.12,-20.12,;1.43,-20.12,;1.44,-18.56,;2.78,-17.78,;58.71,-18.01,;58.66,-16.46,;59.97,-15.64,;61.33,-16.37,;61.38,-17.91,;60.07,-18.72,;62.73,-18.62,;64.04,-17.81,;64,-16.27,;65.31,-15.46,;65.26,-13.92,;66.57,-13.1,;67.93,-13.83,;66.52,-11.56,;62.79,-20.17,;64.15,-20.9,;65.46,-20.08,;64.2,-22.44,;62.87,-23.21,;61.52,-22.44,;61.52,-20.89,;60.2,-23.21,;60.2,-24.75,;61.52,-25.53,;61.52,-27.07,;62.87,-24.75,;58.85,-22.44,;57.53,-23.21,;57.53,-24.75,;59.92,-14.1,;61.22,-13.29,;58.56,-13.38,;58.51,-11.84,;59.81,-11.02,;57.15,-11.11,;55.83,-11.93,;57.1,-9.57,;58.45,-8.44,;57.78,-6.89,;56.11,-7.07,;56.03,-8.62,;54.62,-9.24,;54.44,-10.76,;53.39,-8.31,;51.96,-8.92,;51.79,-10.47,;53.03,-11.37,;50.38,-11.06,;50.73,-8,;50.91,-6.48,;49.31,-8.62,;48.07,-7.7,;48.26,-6.18,;47.02,-5.26,;47.18,-3.72,;45.92,-2.82,;44.53,-3.46,;43.29,-2.56,;41.9,-3.18,;40.67,-2.28,;39.28,-2.9,;38.04,-2.01,;36.65,-2.63,;44.36,-4.97,;45.61,-5.88,;46.66,-8.32,;46.49,-9.84,;45.43,-7.39,;21.46,-22.44,;21.46,-20.89,;22.8,-23.21,;24.14,-22.44,;24.14,-20.89,;25.48,-20.12,;25.48,-18.58,;24.14,-17.82,;26.81,-17.82,;25.48,-23.21,;25.48,-24.75,;26.81,-22.44,;28.15,-23.21,;28.15,-24.75,;29.49,-25.53,;29.49,-27.07,;30.83,-24.75,;29.49,-22.44,;29.49,-20.89,;30.83,-23.21,;32.17,-22.44,;32.17,-20.89,;33.49,-20.12,;33.49,-18.58,;34.82,-17.82,;34.82,-16.28,;33.49,-15.51,;36.16,-15.51,;33.49,-23.21,;33.49,-24.75,;34.82,-22.44,;34.81,-6.18,;34.99,-4.65,;33.41,-6.78,;32.18,-5.88,;32.36,-4.33,;31.12,-3.42,;33.76,-3.72,;30.76,-6.48,;29.51,-5.57,;30.59,-8.02,)|
Structure:
Search PDB for entries with ligand similarity: