Reaction Details Report a problem with these data
Target
Envelope glycoprotein gp160
Ligand
BDBM50436313
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
1.1±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:
BDBM50436313
Synonyms:
CHEMBL3037788
Type:
Small organic molecule
Emp. Form.:
C134H214N38O32S6
Mol. Mass.:
3061.758
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(OCCC4CCCCC4)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:79.81,58.58,172.179,189.196,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.174,40.207,wD:87.89,69.70,54.54,181.188,35.206,20.20,119.121,104.106,130.133,149.153,44.44,203.210,(63.68,-54.04,;63.68,-55.58,;65,-56.35,;62.33,-56.35,;62.33,-57.9,;61,-58.67,;59.66,-57.9,;59.66,-56.35,;58.33,-58.67,;56.99,-57.9,;55.65,-58.67,;55.65,-60.2,;54.33,-57.9,;54.33,-56.35,;55.65,-55.58,;55.65,-54.04,;56.99,-56.35,;52.98,-58.67,;51.66,-57.9,;51.66,-56.35,;50.32,-58.67,;50.32,-60.2,;51.66,-60.99,;48.99,-57.9,;47.64,-58.67,;47.64,-60.2,;46.32,-57.9,;46.32,-56.35,;47.64,-55.58,;47.64,-54.04,;48.99,-53.27,;48.99,-51.73,;44.97,-58.67,;43.65,-57.9,;43.65,-56.35,;42.3,-58.67,;42.3,-60.2,;43.65,-60.99,;40.62,-44.7,;42.01,-44.09,;42.2,-42.55,;43.61,-41.94,;44.85,-42.86,;44.68,-44.38,;46.26,-42.24,;46.45,-40.71,;47.5,-43.16,;48.92,-42.55,;49.09,-41.02,;50.15,-43.46,;49.97,-45,;48.57,-45.61,;27.6,-60.99,;26.29,-60.2,;26.29,-58.67,;24.94,-57.9,;23.61,-58.67,;23.61,-60.2,;22.27,-57.9,;22.27,-56.35,;23.61,-55.58,;24.95,-56.36,;26.29,-55.58,;26.27,-54.05,;24.93,-53.29,;23.61,-54.07,;20.94,-58.67,;19.61,-57.9,;19.61,-56.35,;18.27,-58.67,;18.27,-60.2,;19.61,-60.99,;20.99,-60.36,;22.04,-61.5,;21.27,-62.84,;19.78,-62.52,;16.94,-57.9,;15.6,-58.67,;15.6,-60.2,;14.27,-57.9,;14.27,-56.35,;15.6,-55.58,;15.6,-54.04,;16.94,-56.35,;12.93,-58.67,;11.6,-57.9,;11.6,-56.35,;10.26,-58.67,;10.26,-60.2,;11.6,-60.99,;12.93,-60.2,;11.6,-62.52,;8.93,-57.9,;8.93,-56.35,;10.26,-55.58,;7.57,-55.58,;7.58,-54.02,;8.92,-53.24,;64.86,-53.46,;64.81,-51.92,;66.12,-51.1,;67.48,-51.82,;67.53,-53.36,;66.22,-54.18,;68.88,-54.08,;70.19,-53.27,;70.15,-51.73,;71.46,-50.92,;71.41,-49.37,;72.72,-48.56,;74.08,-49.28,;72.67,-47.02,;68.94,-55.63,;70.3,-56.35,;71.61,-55.54,;70.35,-57.89,;69.02,-58.67,;67.67,-57.9,;67.67,-56.35,;66.35,-58.67,;66.35,-60.2,;67.67,-60.99,;67.67,-62.52,;69.02,-60.2,;65,-57.9,;63.68,-58.67,;63.68,-60.2,;66.07,-49.56,;67.37,-48.74,;64.71,-48.83,;64.66,-47.29,;65.96,-46.48,;63.3,-46.57,;61.98,-47.39,;63.25,-45.03,;64.6,-43.89,;63.93,-42.35,;62.26,-42.52,;62.18,-44.07,;60.77,-44.69,;60.59,-46.21,;59.54,-43.76,;58.11,-44.38,;57.93,-45.92,;59.18,-46.82,;56.52,-46.52,;56.88,-43.46,;57.06,-41.93,;55.46,-44.08,;54.22,-43.16,;54.41,-41.64,;53.16,-40.71,;53.33,-39.17,;52.07,-38.28,;50.67,-38.91,;49.44,-38.01,;48.05,-38.63,;46.82,-37.74,;46.98,-36.22,;48.36,-35.61,;48.53,-34.1,;47.3,-33.2,;45.9,-33.81,;45.74,-35.33,;50.51,-40.42,;51.76,-41.33,;52.81,-43.77,;52.63,-45.3,;51.58,-42.85,;27.6,-57.9,;27.6,-56.35,;28.95,-58.67,;30.28,-57.9,;30.28,-56.35,;31.63,-55.58,;31.63,-54.04,;30.28,-53.27,;32.95,-53.27,;31.63,-58.67,;31.63,-60.2,;32.95,-57.9,;34.3,-58.67,;34.3,-60.2,;35.63,-60.99,;35.63,-62.52,;36.98,-60.2,;35.63,-57.9,;35.63,-56.35,;36.98,-58.67,;38.31,-57.9,;38.31,-56.35,;39.63,-55.58,;39.63,-54.04,;40.97,-53.27,;40.97,-51.73,;39.63,-50.97,;42.3,-50.97,;39.63,-58.67,;39.63,-60.2,;40.97,-57.9,;40.96,-41.64,;41.13,-40.11,;39.56,-42.24,;38.33,-41.33,;38.51,-39.79,;37.26,-38.87,;39.91,-39.18,;36.91,-41.93,;35.66,-41.03,;36.73,-43.48,)|
Structure:
Search PDB for entries with ligand similarity: