Reaction Details Report a problem with these data
Target
Envelope glycoprotein gp160
Ligand
BDBM50436315
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
0.520000±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:
BDBM50436315
Synonyms:
CHEMBL2398774
Type:
Small organic molecule
Emp. Form.:
C126H200N38O31S6
Mol. Mass.:
2935.562
SMILES:
CC(C)C[C@@H]1NC(=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)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=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](Cc1ccccc1)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:67.69,46.46,163.169,180.186,14.14,4.3,115.117,88.90,138.141,142.146,143.148,37.164,28.197,wD:75.77,57.58,42.42,172.178,23.196,8.8,107.109,92.94,130.133,149.153,32.32,194.200,(51.8,-17.51,;51.8,-19.05,;53.15,-19.82,;50.48,-19.82,;50.48,-21.37,;49.13,-22.13,;47.81,-21.37,;47.81,-19.82,;46.47,-22.13,;46.47,-23.67,;47.81,-24.45,;45.14,-21.37,;43.79,-22.13,;43.79,-23.67,;42.47,-21.37,;42.47,-19.82,;43.79,-19.05,;43.79,-17.51,;45.14,-16.74,;45.14,-15.2,;41.13,-22.13,;39.8,-21.37,;39.8,-19.82,;38.46,-22.13,;38.46,-23.67,;39.8,-24.45,;36.78,-8.17,;38.17,-7.55,;38.35,-6.02,;39.76,-5.41,;41,-6.33,;40.83,-7.85,;42.41,-5.7,;42.6,-4.18,;43.65,-6.63,;45.07,-6.02,;45.24,-4.49,;46.3,-6.92,;46.12,-8.47,;44.73,-9.08,;23.75,-24.45,;22.44,-23.67,;22.44,-22.13,;21.1,-21.37,;19.76,-22.13,;19.76,-23.67,;18.43,-21.37,;18.43,-19.82,;19.76,-19.05,;21.1,-19.83,;22.45,-19.05,;22.43,-17.52,;21.08,-16.76,;19.76,-17.54,;17.09,-22.13,;15.76,-21.37,;15.76,-19.82,;14.43,-22.13,;14.43,-23.67,;15.76,-24.45,;17.15,-23.83,;18.19,-24.97,;17.42,-26.31,;15.93,-25.99,;13.09,-21.37,;11.76,-22.13,;11.76,-23.67,;10.42,-21.37,;10.42,-19.82,;11.76,-19.05,;11.76,-17.51,;13.09,-19.82,;9.09,-22.13,;7.75,-21.37,;7.75,-19.82,;6.42,-22.13,;6.42,-23.67,;7.75,-24.45,;9.09,-23.67,;7.75,-25.99,;5.08,-21.37,;5.08,-19.82,;6.41,-19.05,;3.73,-19.05,;3.74,-17.49,;5.08,-16.71,;61.01,-16.93,;60.96,-15.38,;62.27,-14.57,;63.63,-15.29,;63.68,-16.83,;62.37,-17.65,;65.03,-17.55,;66.34,-16.73,;66.3,-15.2,;67.61,-14.39,;67.57,-12.84,;68.87,-12.03,;70.23,-12.75,;68.82,-10.49,;65.09,-19.1,;66.45,-19.82,;67.76,-19.01,;66.5,-21.36,;65.17,-22.13,;63.82,-21.37,;63.82,-19.82,;62.5,-22.13,;62.5,-23.67,;63.82,-24.45,;63.82,-25.99,;65.17,-23.67,;61.15,-21.37,;59.83,-22.13,;59.83,-23.67,;58.48,-21.37,;58.48,-19.82,;59.83,-19.05,;59.83,-17.51,;61.15,-19.82,;57.15,-22.13,;55.82,-21.37,;55.82,-19.82,;54.48,-22.13,;53.15,-21.37,;51.8,-22.13,;51.8,-23.67,;62.22,-13.03,;63.52,-12.21,;60.86,-12.3,;60.81,-10.76,;62.11,-9.95,;59.45,-10.04,;58.13,-10.85,;59.4,-8.5,;60.75,-7.36,;60.08,-5.82,;58.41,-5.99,;58.33,-7.54,;56.92,-8.16,;56.74,-9.68,;55.69,-7.23,;54.26,-7.85,;54.09,-9.39,;55.33,-10.29,;52.68,-9.99,;53.03,-6.93,;53.21,-5.4,;51.61,-7.54,;50.37,-6.63,;50.56,-5.11,;49.32,-4.18,;47.91,-4.8,;46.66,-3.89,;46.83,-2.38,;48.22,-1.75,;49.48,-2.64,;48.96,-7.24,;48.79,-8.77,;47.73,-6.32,;23.75,-21.37,;23.75,-19.82,;25.1,-22.13,;26.43,-21.37,;26.43,-19.82,;27.78,-19.05,;27.78,-17.51,;26.43,-16.74,;29.1,-16.74,;27.78,-22.13,;27.78,-23.67,;29.1,-21.37,;30.45,-22.13,;30.45,-23.67,;31.78,-24.45,;31.78,-25.99,;33.13,-23.67,;31.78,-21.37,;31.78,-19.82,;33.13,-22.13,;34.47,-21.37,;34.47,-19.82,;35.79,-19.05,;35.79,-17.51,;37.12,-16.74,;37.12,-15.2,;35.79,-14.43,;38.46,-14.43,;35.79,-22.13,;35.79,-23.67,;37.12,-21.37,;37.11,-5.11,;37.28,-3.58,;35.71,-5.71,;34.48,-4.8,;34.66,-3.26,;33.41,-2.34,;36.06,-2.65,;33.06,-5.4,;31.81,-4.5,;32.88,-6.95,)|
Structure:
Search PDB for entries with ligand similarity: