Reaction Details Report a problem with these data
Target
Envelope glycoprotein gp160
Ligand
BDBM50436319
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.300000±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:
BDBM50436319
Synonyms:
CHEMBL3037791
Type:
Small organic molecule
Emp. Form.:
C131H210N38O33S6
Mol. Mass.:
3037.694
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(OCCCCCO)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,(61.38,-48.03,;61.38,-49.57,;62.7,-50.34,;60.03,-50.34,;60.03,-51.88,;58.7,-52.65,;57.37,-51.88,;57.37,-50.34,;56.03,-52.65,;54.7,-51.88,;53.35,-52.65,;53.35,-54.19,;52.03,-51.88,;52.03,-50.34,;53.35,-49.57,;53.35,-48.03,;54.7,-50.34,;50.68,-52.65,;49.36,-51.88,;49.36,-50.34,;48.02,-52.65,;48.02,-54.19,;49.36,-54.97,;46.69,-51.88,;45.34,-52.65,;45.34,-54.19,;44.02,-51.88,;44.02,-50.34,;45.34,-49.57,;45.34,-48.03,;46.69,-47.26,;46.69,-45.72,;42.67,-52.65,;41.35,-51.88,;41.35,-50.34,;40.01,-52.65,;40.01,-54.19,;41.35,-54.97,;38.33,-38.68,;39.72,-38.07,;39.9,-36.54,;41.31,-35.93,;42.55,-36.84,;42.38,-38.37,;43.96,-36.22,;44.15,-34.7,;45.2,-37.15,;46.62,-36.54,;46.79,-35.01,;47.85,-37.44,;47.67,-38.99,;46.28,-39.6,;25.3,-54.97,;23.99,-54.19,;23.99,-52.65,;22.65,-51.88,;21.31,-52.65,;21.31,-54.19,;19.98,-51.88,;19.98,-50.34,;21.31,-49.57,;22.65,-50.35,;24,-49.57,;23.98,-48.04,;22.63,-47.28,;21.31,-48.06,;18.64,-52.65,;17.31,-51.88,;17.31,-50.34,;15.97,-52.65,;15.97,-54.19,;17.31,-54.97,;18.69,-54.35,;19.74,-55.49,;18.97,-56.82,;17.48,-56.51,;14.64,-51.88,;13.31,-52.65,;13.31,-54.19,;11.97,-51.88,;11.97,-50.34,;13.31,-49.57,;13.31,-48.03,;14.64,-50.34,;10.64,-52.65,;9.3,-51.88,;9.3,-50.34,;7.97,-52.65,;7.97,-54.19,;9.3,-54.97,;10.64,-54.19,;9.3,-56.51,;6.63,-51.88,;6.63,-50.34,;7.96,-49.56,;5.28,-49.57,;5.29,-48.01,;6.63,-47.22,;62.56,-47.45,;62.51,-45.9,;63.82,-45.08,;65.18,-45.81,;65.23,-47.35,;63.92,-48.17,;66.58,-48.07,;67.89,-47.25,;67.85,-45.72,;69.16,-44.9,;69.12,-43.36,;70.42,-42.55,;71.78,-43.27,;70.37,-41.01,;66.64,-49.62,;68,-50.34,;69.31,-49.53,;68.05,-51.88,;66.72,-52.65,;65.37,-51.88,;65.37,-50.34,;64.05,-52.65,;64.05,-54.19,;65.37,-54.97,;65.37,-56.51,;66.72,-54.19,;62.7,-51.88,;61.38,-52.65,;61.38,-54.19,;63.77,-43.55,;65.07,-42.73,;62.41,-42.82,;62.36,-41.28,;63.66,-40.47,;61,-40.55,;59.68,-41.37,;60.95,-39.01,;62.3,-37.88,;61.63,-36.34,;59.96,-36.51,;59.88,-38.06,;58.47,-38.68,;58.29,-40.2,;57.24,-37.75,;55.81,-38.37,;55.64,-39.91,;56.88,-40.81,;54.23,-40.51,;54.58,-37.45,;54.76,-35.92,;53.16,-38.06,;51.92,-37.15,;52.11,-35.62,;50.87,-34.7,;51.03,-33.16,;49.77,-32.27,;48.38,-32.9,;47.14,-32,;45.75,-32.62,;44.52,-31.73,;43.13,-32.35,;41.89,-31.45,;40.5,-32.07,;39.27,-31.17,;48.21,-34.41,;49.46,-35.32,;50.51,-37.76,;50.34,-39.29,;49.28,-36.84,;25.3,-51.88,;25.3,-50.34,;26.65,-52.65,;27.98,-51.88,;27.98,-50.34,;29.33,-49.57,;29.33,-48.03,;27.98,-47.26,;30.65,-47.26,;29.33,-52.65,;29.33,-54.19,;30.65,-51.88,;32,-52.65,;32,-54.19,;33.33,-54.97,;33.33,-56.51,;34.68,-54.19,;33.33,-51.88,;33.33,-50.34,;34.68,-52.65,;36.01,-51.88,;36.01,-50.34,;37.34,-49.57,;37.34,-48.03,;38.67,-47.26,;38.67,-45.72,;37.34,-44.95,;40.01,-44.95,;37.34,-52.65,;37.34,-54.19,;38.67,-51.88,;38.66,-35.62,;38.83,-34.1,;37.26,-36.23,;36.03,-35.32,;36.21,-33.78,;34.96,-32.86,;37.61,-33.16,;34.61,-35.92,;33.36,-35.01,;34.43,-37.46,)|
Structure:
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