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Target
Envelope glycoprotein gp160
Ligand
BDBM50436322
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
2026±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:
BDBM50436322
Synonyms:
CHEMBL3037795
Type:
Small organic molecule
Emp. Form.:
C130H208N38O31S6
Mol. Mass.:
2991.669
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(cc1)C(C)(C)C)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:79.81,58.58,167.173,184.190,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.168,40.201,wD:87.89,69.70,54.54,176.182,35.200,20.20,119.121,104.106,130.133,149.153,44.44,198.204,(19.65,-53.28,;19.65,-54.82,;20.97,-55.59,;18.3,-55.59,;18.3,-57.14,;16.97,-57.91,;15.63,-57.14,;15.63,-55.59,;14.3,-57.91,;12.96,-57.14,;11.62,-57.91,;11.62,-59.44,;10.3,-57.14,;10.3,-55.59,;11.62,-54.82,;11.62,-53.28,;12.96,-55.59,;8.95,-57.91,;7.63,-57.14,;7.63,-55.59,;6.29,-57.91,;6.29,-59.44,;7.63,-60.22,;4.96,-57.14,;3.61,-57.91,;3.61,-59.44,;2.29,-57.14,;2.29,-55.59,;3.61,-54.82,;3.61,-53.28,;4.96,-52.51,;4.96,-50.97,;.94,-57.91,;-.4,-57.14,;-.4,-55.59,;-1.73,-57.91,;-1.73,-59.44,;-.4,-60.22,;-3.43,-43.94,;-2.03,-43.33,;-1.83,-41.79,;-.43,-41.18,;.82,-42.1,;.65,-43.62,;2.23,-41.48,;2.42,-39.95,;3.47,-42.4,;4.88,-41.79,;5.06,-40.26,;6.12,-42.7,;5.94,-44.24,;4.54,-44.85,;-16.43,-60.22,;-17.75,-59.44,;-17.75,-57.91,;-19.1,-57.14,;-20.44,-57.91,;-20.44,-59.44,;-21.78,-57.14,;-21.78,-55.59,;-20.44,-54.82,;-19.08,-55.6,;-17.75,-54.82,;-17.76,-53.29,;-19.11,-52.53,;-20.44,-53.31,;-23.09,-57.91,;-24.43,-57.14,;-24.43,-55.59,;-25.77,-57.91,;-25.77,-59.44,;-24.43,-60.22,;-23.05,-59.6,;-22.01,-60.74,;-22.78,-62.08,;-24.27,-61.76,;-27.11,-57.14,;-28.45,-57.91,;-28.45,-59.44,;-29.76,-57.14,;-29.76,-55.59,;-28.45,-54.82,;-28.45,-53.28,;-27.11,-55.59,;-31.1,-57.91,;-32.44,-57.14,;-32.44,-55.59,;-33.78,-57.91,;-33.78,-59.44,;-32.44,-60.22,;-31.1,-59.44,;-32.44,-61.76,;-35.12,-57.14,;-35.12,-55.59,;-33.77,-54.82,;-36.46,-54.82,;-36.47,-53.26,;-35.11,-52.48,;20.83,-52.7,;20.77,-51.16,;22.09,-50.34,;23.45,-51.06,;23.5,-52.6,;22.18,-53.42,;24.85,-53.32,;26.16,-52.5,;26.12,-50.97,;27.43,-50.16,;27.38,-48.61,;28.69,-47.8,;30.05,-48.52,;28.64,-46.26,;24.91,-54.87,;26.27,-55.59,;27.57,-54.78,;26.32,-57.13,;24.99,-57.91,;23.64,-57.14,;23.64,-55.59,;22.32,-57.91,;22.32,-59.44,;23.64,-60.22,;23.64,-61.76,;24.99,-59.44,;20.97,-57.14,;19.65,-57.91,;19.65,-59.44,;22.04,-48.8,;23.34,-47.98,;20.68,-48.07,;20.63,-46.53,;21.93,-45.72,;19.27,-45.81,;17.95,-46.63,;19.21,-44.27,;20.57,-43.13,;19.89,-41.59,;18.22,-41.76,;18.15,-43.31,;16.74,-43.93,;16.56,-45.45,;15.5,-43,;14.08,-43.62,;13.9,-45.16,;15.15,-46.06,;12.49,-45.76,;12.85,-42.7,;13.03,-41.17,;11.43,-43.32,;10.19,-42.4,;10.38,-40.88,;9.13,-39.95,;9.3,-38.41,;8.04,-37.52,;6.64,-38.15,;6.48,-39.66,;7.73,-40.57,;5.41,-37.25,;5.57,-35.74,;4.02,-37.87,;4.32,-36.16,;8.78,-43.01,;8.6,-44.54,;7.55,-42.09,;-16.43,-57.14,;-16.43,-55.59,;-15.11,-57.91,;-13.77,-57.14,;-13.77,-55.59,;-12.42,-54.82,;-12.42,-53.28,;-13.77,-52.51,;-11.09,-52.51,;-12.42,-57.91,;-12.42,-59.44,;-11.09,-57.14,;-9.74,-57.91,;-9.74,-59.44,;-8.4,-60.22,;-8.4,-61.76,;-7.07,-59.44,;-8.4,-57.14,;-8.4,-55.59,;-7.07,-57.91,;-5.73,-57.14,;-5.73,-55.59,;-4.41,-54.82,;-4.41,-53.28,;-3.07,-52.51,;-3.07,-50.97,;-4.41,-50.21,;-1.73,-50.21,;-4.41,-57.91,;-4.41,-59.44,;-3.07,-57.14,;-3.08,-40.88,;-2.92,-39.35,;-4.49,-41.48,;-5.72,-40.57,;-5.55,-39.03,;-6.79,-38.11,;-4.13,-38.42,;-7.14,-41.17,;-8.38,-40.27,;-7.32,-42.72,)|
Structure:
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