Reaction Details Report a problem with these data
Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461788
Substrate
n/a
Meas. Tech.
PD-1/PD-L1 & CTLA/CD80 Biochemical Protein-Protein Interaction Assay
IC50
0.064±n/a nM
Citation
 Aktoudianakis, E; Cho, A; Graupe, M; Lad, LT; Machicao Tello, PA; Medley, JW; Metobo, SE; Naduthambi, D; Phillips, BW; Simonovich, SP; Wang, P; Watkins, WJ; Xu, J; Yang, KS; Ziebenhaus, CA PD-1/PD-L1 inhibitors US Patent  US10774071 Publication Date 9/15/2020 
Target
Name:
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Synonyms:
PD-1/PD-L1
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Programmed cell death protein 1 [25-167]
Synonyms:
PD1 | PDCD1 | PDCD1_HUMAN | Programmed cell death protein 1 (25-167) | Programmed cell death protein 1 (aa25-167) | Protein PD-1 | hPD-1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
15954.64
Organism:
Homo sapiens (Human)
Description:
Q15116 (aa25-167)
Residue:
143
Sequence:
LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQ
  
Component 2
Name:
Programmed cell death 1 ligand 1 [19-238]
Synonyms:
B7H1 | CD274 | PD-L1 | PD1L1_HUMAN | PDCD1 ligand 1 | PDCD1L1 | PDCD1LG1 | PDL1 | Programmed cell death 1 ligand 1 (aa19-238) | Programmed death ligand 1 | hPD-L1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
25191.31
Organism:
Homo sapiens (Human)
Description:
Q9NZQ7 (aa19-238)
Residue:
220
Sequence:
FTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYNKINQRILVVDPVTSEHELTCQAEGYPKAEVIWTSSDHQVLSGKTTTTNSKREEKLFNVTSTLRINTTTNEIFYCTFRRLDPEENHTAELVIPELPLAHPPNER
  
Inhibitor
Name:
BDBM461788
Synonyms:
US10774071, Example B-255
Type:
Small organic molecule
Emp. Form.:
C40H42ClF3N4O6
Mol. Mass.:
767.233
SMILES:
COc1nc(ccc1CN[C@H]1C[C@](C)(O)C1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN[C@@H](C2CC2)C(O)=O)cc1C(F)(F)F |r,wU:10.10,41.45,12.13,wD:28.36,12.14,(5.53,5.36,;6.86,4.59,;6.86,3.05,;5.53,2.28,;5.53,.74,;6.86,-.03,;8.19,.74,;8.19,2.28,;9.53,3.05,;10.86,2.28,;12.2,3.05,;12.59,4.54,;14.08,4.14,;14.85,5.47,;15.62,4.14,;13.68,2.65,;4.19,-.03,;4.19,-1.57,;2.86,-2.34,;1.53,-1.57,;1.53,-.03,;2.86,.74,;2.86,2.28,;.19,.74,;.19,2.28,;-1.14,3.05,;-2.47,2.28,;-2.47,.74,;-3.62,-.29,;-2.99,-1.7,;-1.46,-1.54,;-1.14,-.03,;-4.95,.48,;-6.29,-.29,;-6.29,-1.83,;-7.62,-2.6,;-7.62,-4.14,;-6.29,-4.91,;-8.95,-1.83,;-10.29,-2.6,;-11.62,-1.83,;-12.95,-2.6,;-12.95,-4.14,;-13.72,-5.47,;-12.18,-5.47,;-14.29,-1.83,;-15.62,-2.6,;-14.29,-.29,;-8.95,-.29,;-7.62,.48,;-7.62,2.02,;-8.95,2.79,;-6.29,2.79,;-7.62,3.56,)|
Structure:
Search PDB for entries with ligand similarity: