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Target
Envelope glycoprotein gp160
Ligand
BDBM50436321
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.260000±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:
BDBM50436321
Synonyms:
CHEMBL3037796
Type:
Small organic molecule
Emp. Form.:
C133H213N39O31S6
Mol. Mass.:
3046.747
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(NCC4CCCCC4)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,(94.89,-52.84,;94.89,-54.38,;96.21,-55.15,;93.55,-55.15,;93.55,-56.7,;92.21,-57.47,;90.88,-56.7,;90.88,-55.15,;89.54,-57.47,;88.21,-56.7,;86.86,-57.47,;86.86,-59.01,;85.54,-56.7,;85.54,-55.15,;86.86,-54.38,;86.86,-52.84,;88.21,-55.15,;84.19,-57.47,;82.87,-56.7,;82.87,-55.15,;81.54,-57.47,;81.54,-59.01,;82.87,-59.79,;80.2,-56.7,;78.85,-57.47,;78.85,-59.01,;77.53,-56.7,;77.53,-55.15,;78.85,-54.38,;78.85,-52.84,;80.2,-52.07,;80.2,-50.54,;76.19,-57.47,;74.86,-56.7,;74.86,-55.15,;73.52,-57.47,;73.52,-59.01,;74.86,-59.79,;71.84,-43.5,;73.23,-42.89,;73.41,-41.35,;74.82,-40.74,;76.06,-41.66,;75.89,-43.19,;77.47,-41.04,;77.66,-39.51,;78.72,-41.96,;80.13,-41.35,;80.3,-39.83,;81.36,-42.26,;81.18,-43.8,;79.79,-44.42,;58.82,-59.79,;57.5,-59.01,;57.5,-57.47,;56.16,-56.7,;54.82,-57.47,;54.82,-59.01,;53.49,-56.7,;53.49,-55.15,;54.82,-54.38,;56.17,-55.16,;57.51,-54.38,;57.49,-52.85,;56.14,-52.09,;54.82,-52.87,;52.16,-57.47,;50.82,-56.7,;50.82,-55.15,;49.49,-57.47,;49.49,-59.01,;50.82,-59.79,;52.21,-59.16,;53.25,-60.3,;52.48,-61.64,;50.99,-61.33,;48.15,-56.7,;46.82,-57.47,;46.82,-59.01,;45.48,-56.7,;45.48,-55.15,;46.82,-54.38,;46.82,-52.84,;48.15,-55.15,;44.15,-57.47,;42.81,-56.7,;42.81,-55.15,;41.48,-57.47,;41.48,-59.01,;42.81,-59.79,;44.15,-59.01,;42.81,-61.32,;40.15,-56.7,;40.14,-55.15,;41.47,-54.38,;38.79,-54.38,;38.8,-52.82,;40.14,-52.04,;96.07,-52.26,;96.02,-50.72,;97.33,-49.9,;98.69,-50.62,;98.74,-52.16,;97.43,-52.98,;100.1,-52.88,;101.4,-52.07,;101.36,-50.53,;102.67,-49.72,;102.63,-48.17,;103.93,-47.36,;105.29,-48.09,;103.88,-45.82,;100.15,-54.43,;101.51,-55.16,;102.82,-54.34,;101.57,-56.69,;100.23,-57.47,;98.88,-56.7,;98.88,-55.15,;97.56,-57.47,;97.56,-59.01,;98.88,-59.79,;98.88,-61.32,;100.23,-59.01,;96.21,-56.7,;94.89,-57.47,;94.89,-59.01,;97.28,-48.36,;98.59,-47.55,;95.92,-47.63,;95.87,-46.09,;97.17,-45.28,;94.51,-45.37,;93.2,-46.19,;94.46,-43.83,;95.81,-42.69,;95.14,-41.15,;93.47,-41.33,;93.39,-42.88,;91.98,-43.5,;91.8,-45.01,;90.75,-42.56,;89.32,-43.18,;89.15,-44.73,;90.39,-45.62,;87.74,-45.32,;88.1,-42.26,;88.27,-40.73,;86.67,-42.88,;85.43,-41.96,;85.62,-40.44,;84.38,-39.51,;84.54,-37.98,;83.28,-37.08,;81.89,-37.71,;80.65,-36.82,;79.26,-37.44,;78.03,-36.54,;78.2,-35.02,;76.97,-34.13,;75.58,-34.74,;75.41,-36.26,;76.64,-37.16,;81.72,-39.23,;82.98,-40.13,;84.02,-42.57,;83.85,-44.1,;82.79,-41.65,;58.82,-56.7,;58.82,-55.15,;60.16,-57.47,;61.5,-56.7,;61.5,-55.15,;62.84,-54.38,;62.84,-52.84,;61.5,-52.07,;64.16,-52.07,;62.84,-57.47,;62.84,-59.01,;64.16,-56.7,;65.51,-57.47,;65.51,-59.01,;66.85,-59.79,;66.85,-61.32,;68.19,-59.01,;66.85,-56.7,;66.85,-55.15,;68.19,-57.47,;69.53,-56.7,;69.53,-55.15,;70.85,-54.38,;70.85,-52.84,;72.18,-52.07,;72.18,-50.54,;70.85,-49.77,;73.52,-49.77,;70.85,-57.47,;70.85,-59.01,;72.18,-56.7,;72.17,-40.44,;72.35,-38.91,;70.77,-41.04,;69.54,-40.13,;69.72,-38.59,;68.47,-37.67,;71.12,-37.98,;68.12,-40.73,;66.87,-39.83,;67.94,-42.28,)|
Structure:
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