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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461511
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:
BDBM461511
Synonyms:
US10774071, Example A-87
Type:
Small organic molecule
Emp. Form.:
C37H40ClF3N6O5
Mol. Mass.:
741.199
SMILES:
COc1nc(ccc1CNC[C@H]1C[C@](C)(O)C1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Nc1nc(OC)c(CNCC(O)=O)nc1C(F)(F)F |r,wU:11.11,13.14,wD:29.37,13.15,(4.86,5.14,;6.19,4.37,;6.19,2.83,;4.86,2.06,;4.86,.52,;6.19,-.25,;7.52,.52,;7.52,2.06,;8.86,2.83,;10.19,2.06,;11.52,2.83,;12.86,2.06,;14.19,2.83,;14.96,1.49,;16.29,2.26,;15.36,0,;13.63,.72,;3.52,-.25,;3.52,-1.79,;2.19,-2.56,;.85,-1.79,;.85,-.25,;2.19,.52,;2.19,2.06,;-.48,.52,;-.48,2.06,;-1.81,2.83,;-3.15,2.06,;-3.15,.52,;-4.29,-.52,;-3.67,-1.92,;-2.13,-1.76,;-1.81,-.25,;-5.63,.25,;-6.96,-.52,;-6.96,-2.06,;-8.29,-2.83,;-8.29,-4.37,;-6.96,-5.14,;-9.63,-2.06,;-10.96,-2.83,;-12.29,-2.06,;-13.63,-2.83,;-14.96,-2.06,;-16.29,-2.83,;-14.96,-.52,;-9.63,-.52,;-8.29,.25,;-8.29,1.79,;-6.96,2.56,;-9.63,2.56,;-8.29,3.33,)|
Structure:
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