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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461789
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:
BDBM461789
Synonyms:
US10774071, Example B-256
Type:
Small organic molecule
Emp. Form.:
C39H42ClF3N4O7
Mol. Mass.:
771.222
SMILES:
COC[C@H](NCc1cc(c(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CN[C@H]3C[C@](C)(O)C3)c(OC)n2)nc1OC)C(F)(F)F)C(O)=O |r,wU:33.35,3.3,35.38,wD:11.10,35.39,(-11.62,-5.96,;-11.62,-4.42,;-12.95,-3.65,;-12.95,-2.11,;-11.62,-1.34,;-10.29,-2.11,;-8.95,-1.34,;-8.95,.2,;-7.62,.97,;-6.29,.2,;-4.95,.97,;-3.62,.2,;-2.99,-1.21,;-1.46,-1.05,;-1.14,.46,;-2.47,1.23,;-2.47,2.77,;-1.14,3.54,;.19,2.77,;.19,1.23,;1.53,.46,;1.53,-1.08,;2.86,-1.85,;4.19,-1.08,;4.19,.46,;2.86,1.23,;2.86,2.77,;5.53,1.23,;6.86,.46,;8.19,1.23,;8.19,2.77,;9.53,3.54,;10.86,2.77,;12.2,3.54,;12.59,5.03,;14.08,4.63,;14.85,5.96,;15.62,4.63,;13.68,3.14,;6.86,3.54,;6.86,5.08,;5.53,5.85,;5.53,2.77,;-6.29,-1.34,;-7.62,-2.11,;-7.62,-3.65,;-6.29,-4.42,;-7.62,2.51,;-8.95,3.28,;-6.29,3.28,;-7.62,4.05,;-14.29,-1.34,;-15.62,-2.11,;-14.29,.2,)|
Structure:
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