Reaction Details Report a problem with these data
Target
Envelope glycoprotein gp160
Ligand
BDBM50436312
Substrate
n/a
Meas. Tech.
ChEMBL_966597 (CHEMBL2399631)
IC50
1.4±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:
BDBM50436312
Synonyms:
CHEMBL3037797
Type:
Small organic molecule
Emp. Form.:
C132H204N38O31S6
Mol. Mass.:
3011.658
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)-c1ccccc1)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:79.81,58.58,169.176,186.193,26.26,12.12,4.3,100.102,138.141,142.146,143.148,49.171,40.204,wD:87.89,69.70,54.54,178.185,35.203,20.20,119.121,104.106,130.133,149.153,44.44,200.207,(18.39,-90.41,;18.39,-91.95,;19.72,-92.72,;17.05,-92.72,;17.05,-94.27,;15.71,-95.04,;14.38,-94.27,;14.38,-92.72,;13.04,-95.04,;11.71,-94.27,;10.36,-95.04,;10.36,-96.58,;9.04,-94.27,;9.04,-92.72,;10.36,-91.95,;10.36,-90.41,;11.71,-92.72,;7.69,-95.04,;6.37,-94.27,;6.37,-92.72,;5.04,-95.04,;5.04,-96.58,;6.37,-97.36,;3.7,-94.27,;2.36,-95.04,;2.36,-96.58,;1.03,-94.27,;1.03,-92.72,;2.36,-91.95,;2.36,-90.41,;3.7,-89.64,;3.7,-88.11,;-.33,-95.04,;-1.65,-94.27,;-1.65,-92.72,;-2.98,-95.04,;-2.98,-96.58,;-1.65,-97.36,;-4.68,-81.07,;-3.28,-80.46,;-3.09,-78.92,;-1.69,-78.31,;-.44,-79.23,;-.62,-80.76,;.97,-78.61,;1.16,-77.08,;2.22,-79.53,;3.63,-78.92,;3.8,-77.39,;4.86,-79.83,;4.69,-81.37,;3.29,-81.99,;-17.69,-97.36,;-19,-96.58,;-19,-95.04,;-20.35,-94.27,;-21.69,-95.04,;-21.69,-96.58,;-23.03,-94.27,;-23.03,-92.72,;-21.69,-91.95,;-20.34,-92.73,;-19,-91.95,;-19.01,-90.42,;-20.36,-89.66,;-21.69,-90.44,;-24.35,-95.04,;-25.68,-94.27,;-25.68,-92.72,;-27.02,-95.04,;-27.02,-96.58,;-25.68,-97.36,;-24.3,-96.73,;-23.27,-97.87,;-24.04,-99.21,;-25.53,-98.89,;-28.36,-94.27,;-29.7,-95.04,;-29.7,-96.58,;-31.02,-94.27,;-31.02,-92.72,;-29.7,-91.95,;-29.7,-90.41,;-28.36,-92.72,;-32.36,-95.04,;-33.69,-94.27,;-33.69,-92.72,;-35.03,-95.04,;-35.03,-96.58,;-33.69,-97.36,;-32.36,-96.58,;-33.69,-98.89,;-36.37,-94.27,;-36.37,-92.72,;-35.03,-91.95,;-37.71,-91.95,;-37.72,-90.39,;-36.37,-89.61,;19.58,-89.83,;19.52,-88.29,;20.84,-87.47,;22.19,-88.19,;22.25,-89.73,;20.93,-90.55,;23.6,-90.45,;24.9,-89.64,;24.87,-88.1,;26.17,-87.29,;26.13,-85.74,;27.43,-84.93,;28.79,-85.66,;27.38,-83.39,;23.66,-92,;25.02,-92.72,;26.32,-91.91,;25.07,-94.26,;23.73,-95.04,;22.39,-94.27,;22.39,-92.72,;21.06,-95.04,;21.06,-96.58,;22.39,-97.36,;22.39,-98.89,;23.73,-96.58,;19.72,-94.27,;18.39,-95.04,;18.39,-96.58,;20.78,-85.93,;22.09,-85.12,;19.42,-85.2,;19.37,-83.66,;20.68,-82.85,;18.01,-82.94,;16.7,-83.76,;17.96,-81.4,;19.32,-80.26,;18.64,-78.72,;16.97,-78.9,;16.89,-80.45,;15.49,-81.07,;15.31,-82.58,;14.25,-80.13,;12.83,-80.75,;12.65,-82.29,;13.89,-83.19,;11.24,-82.89,;11.6,-79.83,;11.77,-78.3,;10.17,-80.45,;8.94,-79.53,;9.13,-78.01,;7.88,-77.08,;8.05,-75.54,;6.79,-74.65,;5.39,-75.28,;5.22,-76.8,;6.48,-77.7,;4.15,-74.39,;4.32,-72.87,;3.09,-71.98,;1.69,-72.6,;1.54,-74.12,;2.77,-75.01,;7.52,-80.14,;7.35,-81.67,;6.29,-79.22,;-17.69,-94.27,;-17.69,-92.72,;-16.36,-95.04,;-15.02,-94.27,;-15.02,-92.72,;-13.67,-91.95,;-13.67,-90.41,;-15.02,-89.64,;-12.34,-89.64,;-13.67,-95.04,;-13.67,-96.58,;-12.34,-94.27,;-10.99,-95.04,;-10.99,-96.58,;-9.65,-97.36,;-9.65,-98.89,;-8.33,-96.58,;-9.65,-94.27,;-9.65,-92.72,;-8.33,-95.04,;-6.99,-94.27,;-6.99,-92.72,;-5.66,-91.95,;-5.66,-90.41,;-4.32,-89.64,;-4.32,-88.11,;-5.66,-87.34,;-2.98,-87.34,;-5.66,-95.04,;-5.66,-96.58,;-4.32,-94.27,;-4.33,-78.01,;-4.18,-76.48,;-5.75,-78.61,;-6.98,-77.7,;-6.8,-76.16,;-8.04,-75.24,;-5.39,-75.55,;-8.4,-78.3,;-9.63,-77.4,;-8.58,-79.85,)|
Structure:
Search PDB for entries with ligand similarity: