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Target
Envelope glycoprotein gp160
Ligand
BDBM50436325
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
5.3±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:
BDBM50436325
Synonyms:
CHEMBL3037793
Type:
Small organic molecule
Emp. Form.:
C131H209N39O32S6
Mol. Mass.:
3034.693
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(OCC4CCCN4)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:79.81,58.58,170.177,187.194,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.172,40.205,wD:87.89,69.70,54.54,179.186,35.204,20.20,119.121,104.106,130.133,149.153,44.44,201.208,(23.61,-18.88,;23.61,-20.42,;24.93,-21.19,;22.26,-21.19,;22.26,-22.74,;20.93,-23.51,;19.6,-22.74,;19.6,-21.19,;18.26,-23.51,;16.93,-22.74,;15.58,-23.51,;15.58,-25.05,;14.26,-22.74,;14.26,-21.19,;15.58,-20.42,;15.58,-18.88,;16.93,-21.19,;12.91,-23.51,;11.59,-22.74,;11.59,-21.19,;10.25,-23.51,;10.25,-25.05,;11.59,-25.83,;8.92,-22.74,;7.57,-23.51,;7.57,-25.05,;6.25,-22.74,;6.25,-21.19,;7.57,-20.42,;7.57,-18.88,;8.92,-18.11,;8.92,-16.58,;4.91,-23.51,;3.58,-22.74,;3.58,-21.19,;2.24,-23.51,;2.24,-25.05,;3.58,-25.83,;.56,-9.54,;1.95,-8.93,;2.13,-7.39,;3.54,-6.78,;4.78,-7.7,;4.61,-9.23,;6.19,-7.08,;6.38,-5.55,;7.43,-8,;8.85,-7.39,;9.02,-5.86,;10.08,-8.3,;9.9,-9.84,;8.51,-10.46,;-12.47,-25.83,;-13.78,-25.05,;-13.78,-23.51,;-15.14,-22.74,;-16.47,-23.51,;-16.47,-25.05,;-17.81,-22.74,;-17.81,-21.19,;-16.47,-20.42,;-15.12,-21.2,;-13.79,-20.42,;-13.79,-18.89,;-15.14,-18.13,;-16.47,-18.91,;-19.13,-23.51,;-20.47,-22.74,;-20.47,-21.19,;-21.81,-23.51,;-21.81,-25.05,;-20.47,-25.83,;-19.09,-25.2,;-18.05,-26.34,;-18.82,-27.68,;-20.31,-27.36,;-23.15,-22.74,;-24.48,-23.51,;-24.48,-25.05,;-25.8,-22.74,;-25.8,-21.19,;-24.48,-20.42,;-24.48,-18.88,;-23.15,-21.19,;-27.14,-23.51,;-28.48,-22.74,;-28.48,-21.19,;-29.82,-23.51,;-29.82,-25.05,;-28.48,-25.83,;-27.14,-25.05,;-28.48,-27.36,;-31.16,-22.74,;-31.15,-21.19,;-29.81,-20.42,;-32.5,-20.42,;-32.51,-18.86,;-31.15,-18.08,;24.79,-18.3,;24.74,-16.76,;26.05,-15.94,;27.41,-16.66,;27.46,-18.2,;26.15,-19.02,;28.81,-18.92,;30.12,-18.11,;30.08,-16.57,;31.39,-15.76,;31.35,-14.21,;32.65,-13.4,;34.01,-14.13,;32.6,-11.86,;28.87,-20.47,;30.23,-21.19,;31.54,-20.38,;30.28,-22.73,;28.95,-23.51,;27.6,-22.74,;27.6,-21.19,;26.28,-23.51,;26.28,-25.05,;27.6,-25.83,;27.6,-27.36,;28.95,-25.05,;24.93,-22.74,;23.61,-23.51,;23.61,-25.05,;26,-14.4,;27.3,-13.59,;24.64,-13.67,;24.59,-12.13,;25.89,-11.32,;23.23,-11.41,;21.91,-12.23,;23.18,-9.87,;24.53,-8.73,;23.86,-7.19,;22.19,-7.37,;22.11,-8.92,;20.7,-9.54,;20.52,-11.05,;19.47,-8.6,;18.04,-9.22,;17.87,-10.76,;19.11,-11.66,;16.46,-11.36,;16.81,-8.3,;16.99,-6.77,;15.39,-8.92,;14.15,-8,;14.34,-6.48,;13.1,-5.55,;13.26,-4.01,;12,-3.12,;10.61,-3.75,;9.37,-2.86,;7.98,-3.48,;6.75,-2.58,;6.76,-1.05,;5.31,-.58,;4.41,-1.81,;5.31,-3.05,;10.44,-5.27,;11.69,-6.17,;12.74,-8.61,;12.57,-10.14,;11.51,-7.69,;-12.47,-22.74,;-12.47,-21.19,;-11.14,-23.51,;-9.8,-22.74,;-9.8,-21.19,;-8.45,-20.42,;-8.45,-18.88,;-9.8,-18.11,;-7.13,-18.11,;-8.45,-23.51,;-8.45,-25.05,;-7.13,-22.74,;-5.77,-23.51,;-5.77,-25.05,;-4.44,-25.83,;-4.44,-27.36,;-3.11,-25.05,;-4.44,-22.74,;-4.44,-21.19,;-3.11,-23.51,;-1.77,-22.74,;-1.77,-21.19,;-.44,-20.42,;-.44,-18.88,;.9,-18.11,;.9,-16.58,;-.44,-15.81,;2.24,-15.81,;-.44,-23.51,;-.44,-25.05,;.9,-22.74,;.89,-6.48,;1.06,-4.95,;-.53,-7.08,;-1.76,-6.17,;-1.58,-4.63,;-2.82,-3.71,;-.17,-4.02,;-3.18,-6.77,;-4.41,-5.87,;-3.36,-8.32,)|
Structure:
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