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Target
Envelope glycoprotein gp160
Ligand
BDBM50436317
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.350000±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:
BDBM50436317
Synonyms:
CHEMBL3037785
Type:
Small organic molecule
Emp. Form.:
C133H212N38O32S6
Mol. Mass.:
3047.732
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(OCC4CCCCC4)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,(61.22,-50.95,;61.22,-52.49,;62.54,-53.26,;59.87,-53.26,;59.87,-54.81,;58.53,-55.58,;57.2,-54.81,;57.2,-53.26,;55.87,-55.58,;54.53,-54.81,;53.18,-55.58,;53.18,-57.11,;51.86,-54.81,;51.86,-53.26,;53.18,-52.49,;53.18,-50.95,;54.53,-53.26,;50.52,-55.58,;49.19,-54.81,;49.19,-53.26,;47.86,-55.58,;47.86,-57.11,;49.19,-57.89,;46.52,-54.81,;45.18,-55.58,;45.18,-57.11,;43.86,-54.81,;43.86,-53.26,;45.18,-52.49,;45.18,-50.95,;46.52,-50.18,;46.52,-48.64,;42.51,-55.58,;41.19,-54.81,;41.19,-53.26,;39.84,-55.58,;39.84,-57.11,;41.19,-57.89,;38.16,-41.61,;39.55,-41,;39.73,-39.46,;41.15,-38.85,;42.39,-39.77,;42.21,-41.29,;43.79,-39.15,;43.98,-37.62,;45.04,-40.07,;46.45,-39.46,;46.63,-37.93,;47.69,-40.37,;47.51,-41.91,;46.11,-42.52,;25.14,-57.89,;23.83,-57.11,;23.83,-55.58,;22.48,-54.81,;21.15,-55.58,;21.15,-57.11,;19.81,-54.81,;19.81,-53.26,;21.15,-52.49,;22.49,-53.27,;23.83,-52.49,;23.81,-50.96,;22.47,-50.2,;21.15,-50.98,;18.48,-55.58,;17.14,-54.81,;17.14,-53.26,;15.81,-55.58,;15.81,-57.11,;17.14,-57.89,;18.53,-57.27,;19.58,-58.41,;18.81,-59.75,;17.32,-59.43,;14.48,-54.81,;13.14,-55.58,;13.14,-57.11,;11.81,-54.81,;11.81,-53.26,;13.14,-52.49,;13.14,-50.95,;14.48,-53.26,;10.47,-55.58,;9.14,-54.81,;9.14,-53.26,;7.8,-55.58,;7.8,-57.11,;9.14,-57.89,;10.47,-57.11,;9.14,-59.43,;6.47,-54.81,;6.47,-53.26,;7.8,-52.49,;5.11,-52.49,;5.12,-50.93,;6.46,-50.15,;62.4,-50.37,;62.34,-48.83,;63.66,-48.01,;65.01,-48.73,;65.07,-50.27,;63.75,-51.09,;66.42,-50.99,;67.72,-50.17,;67.69,-48.64,;68.99,-47.83,;68.95,-46.28,;70.26,-45.47,;71.61,-46.19,;70.2,-43.93,;66.48,-52.54,;67.84,-53.26,;69.14,-52.45,;67.89,-54.8,;66.55,-55.58,;65.21,-54.81,;65.21,-53.26,;63.88,-55.58,;63.88,-57.11,;65.21,-57.89,;65.21,-59.43,;66.55,-57.11,;62.54,-54.81,;61.22,-55.58,;61.22,-57.11,;63.6,-46.47,;64.91,-45.65,;62.25,-45.74,;62.19,-44.2,;63.5,-43.39,;60.83,-43.48,;59.52,-44.3,;60.78,-41.94,;62.14,-40.8,;61.46,-39.26,;59.79,-39.43,;59.71,-40.98,;58.31,-41.6,;58.13,-43.12,;57.07,-40.67,;55.65,-41.29,;55.47,-42.83,;56.71,-43.73,;54.06,-43.43,;54.42,-40.37,;54.59,-38.84,;53,-40.99,;51.76,-40.07,;51.95,-38.55,;50.7,-37.62,;50.87,-36.08,;49.61,-35.19,;48.21,-35.82,;46.98,-34.92,;45.59,-35.54,;44.35,-34.65,;44.52,-33.13,;43.3,-32.24,;41.9,-32.85,;41.74,-34.37,;42.97,-35.27,;48.04,-37.33,;49.3,-38.24,;50.34,-40.68,;50.17,-42.21,;49.11,-39.76,;25.14,-54.81,;25.14,-53.26,;26.48,-55.58,;27.82,-54.81,;27.82,-53.26,;29.17,-52.49,;29.17,-50.95,;27.82,-50.18,;30.49,-50.18,;29.17,-55.58,;29.17,-57.11,;30.49,-54.81,;31.83,-55.58,;31.83,-57.11,;33.17,-57.89,;33.17,-59.43,;34.52,-57.11,;33.17,-54.81,;33.17,-53.26,;34.52,-55.58,;35.85,-54.81,;35.85,-53.26,;37.17,-52.49,;37.17,-50.95,;38.51,-50.18,;38.51,-48.64,;37.17,-47.88,;39.84,-47.88,;37.17,-55.58,;37.17,-57.11,;38.51,-54.81,;38.49,-38.55,;38.67,-37.02,;37.09,-39.15,;35.87,-38.24,;36.04,-36.7,;34.8,-35.78,;37.44,-36.09,;34.45,-38.84,;33.19,-37.94,;34.27,-40.39,)|
Structure:
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