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Target
Envelope glycoprotein gp160
Ligand
BDBM50436320
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.280000±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:
BDBM50436320
Synonyms:
CHEMBL3037792
Type:
Small organic molecule
Emp. Form.:
C130H208N38O33S7
Mol. Mass.:
3055.732
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(OCCSCCO)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:79.81,58.58,170.176,187.193,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.171,40.204,wD:87.89,69.70,54.54,179.185,35.203,20.20,119.121,104.106,130.133,149.153,44.44,201.207,(62.14,-79.85,;62.14,-81.39,;63.46,-82.15,;60.79,-82.15,;60.79,-83.7,;59.46,-84.47,;58.12,-83.7,;58.12,-82.15,;56.79,-84.47,;55.45,-83.7,;54.11,-84.47,;54.11,-86.01,;52.78,-83.7,;52.78,-82.15,;54.11,-81.39,;54.11,-79.85,;55.45,-82.15,;51.44,-84.47,;50.12,-83.7,;50.12,-82.15,;48.78,-84.47,;48.78,-86.01,;50.12,-86.79,;47.45,-83.7,;46.1,-84.47,;46.1,-86.01,;44.78,-83.7,;44.78,-82.15,;46.1,-81.39,;46.1,-79.85,;47.45,-79.08,;47.45,-77.54,;43.43,-84.47,;42.11,-83.7,;42.11,-82.15,;40.76,-84.47,;40.76,-86.01,;42.11,-86.79,;39.08,-70.5,;40.47,-69.89,;40.66,-68.36,;42.07,-67.75,;43.31,-68.66,;43.14,-70.19,;44.72,-68.04,;44.91,-66.52,;45.96,-68.97,;47.37,-68.36,;47.55,-66.83,;48.61,-69.26,;48.43,-70.81,;47.03,-71.42,;26.06,-86.79,;24.75,-86.01,;24.75,-84.47,;23.4,-83.7,;22.07,-84.47,;22.07,-86.01,;20.74,-83.7,;20.74,-82.15,;22.07,-81.39,;23.41,-82.17,;24.75,-81.39,;24.73,-79.86,;23.39,-79.1,;22.07,-79.88,;19.4,-84.47,;18.07,-83.7,;18.07,-82.15,;16.73,-84.47,;16.73,-86.01,;18.07,-86.79,;19.45,-86.17,;20.5,-87.31,;19.73,-88.64,;18.24,-88.33,;15.4,-83.7,;14.06,-84.47,;14.06,-86.01,;12.73,-83.7,;12.73,-82.15,;14.06,-81.39,;14.06,-79.85,;15.4,-82.15,;11.39,-84.47,;10.06,-83.7,;10.06,-82.15,;8.73,-84.47,;8.73,-86.01,;10.06,-86.79,;11.39,-86.01,;10.06,-88.33,;7.39,-83.7,;7.39,-82.15,;8.72,-81.38,;6.03,-81.39,;6.04,-79.83,;7.39,-79.04,;63.32,-79.27,;63.26,-77.72,;64.58,-76.9,;65.94,-77.63,;65.99,-79.17,;64.67,-79.99,;67.34,-79.89,;68.65,-79.07,;68.61,-77.54,;69.92,-76.72,;69.87,-75.18,;71.18,-74.37,;72.54,-75.09,;71.12,-72.83,;67.4,-81.43,;68.76,-82.16,;70.06,-81.35,;68.81,-83.7,;67.47,-84.47,;66.13,-83.7,;66.13,-82.15,;64.81,-84.47,;64.81,-86.01,;66.13,-86.79,;66.13,-88.33,;67.47,-86.01,;63.46,-83.7,;62.14,-84.47,;62.14,-86.01,;64.53,-75.36,;65.83,-74.55,;63.17,-74.64,;63.11,-73.1,;64.42,-72.29,;61.76,-72.37,;60.44,-73.19,;61.7,-70.83,;63.06,-69.7,;62.38,-68.15,;60.71,-68.33,;60.64,-69.88,;59.23,-70.5,;59.05,-72.02,;57.99,-69.57,;56.57,-70.19,;56.39,-71.73,;57.64,-72.63,;54.98,-72.33,;55.34,-69.27,;55.51,-67.74,;53.92,-69.88,;52.68,-68.97,;52.87,-67.44,;51.62,-66.52,;51.79,-64.98,;50.53,-64.09,;49.13,-64.72,;47.9,-63.82,;46.51,-64.44,;45.28,-63.55,;43.88,-64.17,;42.65,-63.27,;41.26,-63.89,;40.02,-62.99,;48.96,-66.23,;50.22,-67.14,;51.27,-69.58,;51.09,-71.11,;50.04,-68.66,;26.06,-83.7,;26.06,-82.15,;27.41,-84.47,;28.74,-83.7,;28.74,-82.15,;30.09,-81.39,;30.09,-79.85,;28.74,-79.08,;31.41,-79.08,;30.09,-84.47,;30.09,-86.01,;31.41,-83.7,;32.76,-84.47,;32.76,-86.01,;34.09,-86.79,;34.09,-88.33,;35.44,-86.01,;34.09,-83.7,;34.09,-82.15,;35.44,-84.47,;36.77,-83.7,;36.77,-82.15,;38.09,-81.39,;38.09,-79.85,;39.43,-79.08,;39.43,-77.54,;38.09,-76.77,;40.76,-76.77,;38.09,-84.47,;38.09,-86.01,;39.43,-83.7,;39.42,-67.44,;39.59,-65.92,;38.01,-68.04,;36.79,-67.14,;36.96,-65.6,;35.72,-64.68,;38.37,-64.98,;35.37,-67.74,;34.12,-66.83,;35.19,-69.28,)|
Structure:
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