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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461787
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:
BDBM461787
Synonyms:
US10774071, Example B-254
Type:
Small organic molecule
Emp. Form.:
C38H40ClF3N4O6
Mol. Mass.:
741.196
SMILES:
COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CN[C@H]3C[C@](C)(O)C3)c(OC)n2)c(cc1CNCCC(O)=O)C(F)(F)F |r,wU:28.30,30.33,wD:6.5,30.34,(-5.7,-5.14,;-7.04,-4.37,;-7.04,-2.83,;-5.7,-2.06,;-5.7,-.52,;-4.37,.25,;-3.03,-.52,;-2.41,-1.92,;-.88,-1.76,;-.56,-.25,;-1.89,.52,;-1.89,2.06,;-.56,2.83,;.78,2.06,;.78,.52,;2.11,-.25,;2.11,-1.79,;3.44,-2.56,;4.78,-1.79,;4.78,-.25,;3.44,.52,;3.44,2.06,;6.11,.52,;7.45,-.25,;8.78,.52,;8.78,2.06,;10.11,2.83,;11.45,2.06,;12.78,2.83,;13.55,4.16,;14.88,3.39,;15.97,4.48,;16.37,2.99,;14.11,2.06,;7.45,2.83,;7.45,4.37,;6.11,5.14,;6.11,2.06,;-7.04,.25,;-8.37,-.52,;-8.37,-2.06,;-9.7,-2.83,;-11.04,-2.06,;-12.37,-2.83,;-13.7,-2.06,;-15.04,-2.83,;-16.37,-2.06,;-15.04,-4.37,;-7.04,1.79,;-8.37,2.56,;-5.7,2.56,;-7.04,3.33,)|
Structure:
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