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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461517
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:
BDBM461517
Synonyms:
US10774071, Example A-93
Type:
Small organic molecule
Emp. Form.:
C37H40ClF3N6O5
Mol. Mass.:
741.199
SMILES:
COc1nc(ccc1CN[C@H]1C[C@](C)(O)C1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Nc1nc(OC)c(CNCCC(O)=O)nc1C(F)(F)F |r,wU:10.10,12.13,wD:28.36,12.14,(6.22,5.14,;7.55,4.37,;7.55,2.83,;6.22,2.06,;6.22,.52,;7.55,-.25,;8.89,.52,;8.89,2.06,;10.22,2.83,;11.56,2.06,;12.89,2.83,;13.29,4.31,;14.78,3.91,;15.86,5,;16.26,3.52,;14.38,2.43,;4.89,-.25,;4.89,-1.79,;3.55,-2.56,;2.22,-1.79,;2.22,-.25,;3.55,.52,;3.55,2.06,;.89,.52,;.89,2.06,;-.45,2.83,;-1.78,2.06,;-1.78,.52,;-2.93,-.52,;-2.3,-1.92,;-.77,-1.76,;-.45,-.25,;-4.26,.25,;-5.59,-.52,;-5.59,-2.06,;-6.93,-2.83,;-6.93,-4.37,;-5.59,-5.14,;-8.26,-2.06,;-9.59,-2.83,;-10.93,-2.06,;-12.26,-2.83,;-13.6,-2.06,;-14.93,-2.83,;-16.26,-2.06,;-14.93,-4.37,;-8.26,-.52,;-6.93,.25,;-6.93,1.79,;-5.59,2.56,;-8.26,2.56,;-6.93,3.33,)|
Structure:
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