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Target
Programmed cell death 1 ligand 1
Ligand
BDBM50546617
Substrate
n/a
Meas. Tech.
ChEMBL_2016503 (CHEMBL4670081)
Kd
5670±n/a nM
Citation
 Sun, H; Chen, D; Zhan, S; Wu, W; Xu, H; Luo, C; Su, H; Feng, Y; Shao, W; Wan, A; Zhou, B; Wan, G; Bu, X Design and Discovery of Natural Cyclopeptide Skeleton Based Programmed Death Ligand 1 Inhibitor as Immune Modulator for Cancer Therapy. J Med Chem 63:11286-11301 (2020) [PubMed]  Article 
Target
Name:
Programmed cell death 1 ligand 1
Synonyms:
B7 homolog 1 | B7-H1 | B7H1 | B7H1 | CD274 | CD_antigen=CD274 | PD-L1 | PD1L1_HUMAN | PDCD1 ligand 1 | PDCD1L1 | PDCD1LG1 | PDL1 | Programmed cell death 1 ligand 1 | Programmed death ligand 1
Type:
PROTEIN
Mol. Mass.:
33278.49
Organism:
Homo sapiens (Human)
Description:
ChEMBL_109807
Residue:
290
Sequence:
MRIFAVFIFMTYWHLLNAFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYNKINQRILVVDPVTSEHELTCQAEGYPKAEVIWTSSDHQVLSGKTTTTNSKREEKLFNVTSTLRINTTTNEIFYCTFRRLDPEENHTAELVIPELPLAHPPNERTHLVILGAILLCLGVALTFIFRLRKGRMMDVKKCGIQDTNSKKQSDTHLEET
  
Inhibitor
Name:
BDBM50546617
Synonyms:
CHEMBL4793446
Type:
Small organic molecule
Emp. Form.:
C72H105N15O15
Mol. Mass.:
1420.6956
SMILES:
[H][C@@]12CCCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=C1C(=O)CC(C)(C)CC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(C)C |r,wU:66.70,41.106,85.90,8.9,1.0,93.98,wD:22.25,77.82,30.33,98.105,45.48,(5.93,-23.45,;5.93,-21.91,;4.57,-22.64,;3.61,-21.27,;4.58,-19.95,;6.16,-20.46,;6.98,-18.5,;5.82,-17.45,;8.33,-17.76,;8.39,-16.23,;7.11,-15.42,;5.71,-15.98,;4.74,-14.81,;5.55,-13.53,;5.15,-12.07,;6.21,-10.99,;7.68,-11.37,;8.08,-12.83,;7.02,-13.91,;9.65,-18.56,;10.97,-17.88,;12.26,-18.69,;11.03,-16.34,;9.75,-15.55,;9.79,-14,;8.46,-13.17,;11.16,-13.25,;14.05,-14.65,;15.58,-15.19,;15.67,-16.73,;16.88,-14.35,;16.81,-12.82,;18.12,-11.99,;18.05,-10.44,;19.38,-9.58,;19.31,-8,;17.93,-7.28,;20.62,-7.15,;18.26,-15.03,;19.52,-15.87,;20.89,-15.18,;19.49,-17.48,;20.74,-18.23,;20.79,-19.75,;19.43,-20.44,;21.53,-20.35,;22.92,-19.66,;24.22,-20.51,;25.61,-19.81,;26.92,-20.67,;28.31,-19.97,;29.64,-20.78,;29.61,-22.33,;31.01,-20.02,;31.03,-18.47,;29.69,-17.66,;32.4,-17.72,;33.73,-18.53,;34.79,-17.38,;35.25,-18.87,;33.69,-20.09,;32.33,-20.83,;32.3,-22.39,;21.61,-22.04,;20.29,-22.82,;18.97,-22.05,;20.3,-24.34,;21.61,-25.1,;21.61,-26.61,;22.92,-27.39,;22.93,-28.9,;21.61,-29.65,;20.29,-28.91,;20.29,-27.38,;18.99,-25.07,;17.67,-24.34,;17.67,-22.82,;16.35,-25.1,;16.35,-26.61,;17.45,-27.71,;17.05,-29.22,;18.96,-27.3,;15.05,-24.32,;13.7,-25.09,;13.71,-26.61,;12.39,-24.34,;12.38,-22.82,;13.74,-22.04,;15.11,-22.8,;13.73,-20.48,;11.08,-25.07,;9.74,-24.33,;9.75,-22.82,;8.42,-25.1,;9.75,-25.88,;7.12,-24.32,;7.17,-22.82,;8.52,-22.1,;8.41,-26.61,;7.06,-27.39,;9.76,-27.39,;18.08,-18.08,;17.9,-19.62,;16.83,-17.15,)|
Structure:
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