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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461759
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:
BDBM461759
Synonyms:
US10774071, Example B-226
Type:
Small organic molecule
Emp. Form.:
C44H45ClF3N5O6
Mol. Mass.:
832.306
SMILES:
COc1nc(ccc1CN1CC2(C1)CCC(=O)N2)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN2CC3CCC2(CC3)C(O)=O)cc1C(F)(F)F |r,wD:30.39,(4.16,6.44,;5.49,5.67,;5.49,4.13,;4.16,3.36,;4.16,1.82,;5.49,1.05,;6.83,1.82,;6.83,3.36,;8.16,4.13,;9.5,3.36,;9.89,1.87,;11.38,2.27,;10.98,3.76,;11.38,.73,;12.85,.25,;13.75,1.5,;15.29,1.5,;12.85,2.74,;2.83,1.05,;2.83,-.49,;1.49,-1.26,;.16,-.49,;.16,1.05,;1.49,1.82,;1.49,3.36,;-1.17,1.82,;-1.17,3.36,;-2.51,4.13,;-3.84,3.36,;-3.84,1.82,;-4.99,.79,;-4.36,-.62,;-2.83,-.46,;-2.51,1.05,;-6.47,1.19,;-7.56,.1,;-7.16,-1.39,;-8.25,-2.48,;-7.85,-3.97,;-6.37,-4.37,;-9.74,-2.08,;-10.83,-3.17,;-12.32,-2.77,;-12.71,-1.28,;-14.2,-.89,;-15.29,-1.97,;-14.89,-3.46,;-13.41,-3.86,;-14.49,-2.77,;-13.11,-1.97,;-13.01,-5.35,;-14.1,-6.44,;-11.52,-5.75,;-10.14,-.59,;-9.05,.5,;-9.45,1.98,;-8.36,3.07,;-10.94,2.38,;-9.85,3.47,)|
Structure:
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