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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461514
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:
BDBM461514
Synonyms:
US10774071, Example A-90
Type:
Small organic molecule
Emp. Form.:
C40H43ClF3N5O5
Mol. Mass.:
766.248
SMILES:
COc1nc(ccc1CN[C@H]1C[C@](C)(O)C1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Nc1nc(OC)c(CN[C@@H](C2CC2)C(O)=O)cc1C(F)(F)F |r,wU:41.45,10.10,12.13,wD:28.36,12.14,(5.55,5.42,;6.89,4.65,;6.89,3.11,;5.55,2.34,;5.55,.8,;6.89,.03,;8.22,.8,;8.22,2.34,;9.55,3.11,;10.89,2.34,;12.22,3.11,;12.62,4.59,;14.11,4.2,;15.2,5.28,;15.6,3.8,;13.71,2.71,;4.22,.03,;4.22,-1.51,;2.89,-2.28,;1.55,-1.51,;1.55,.03,;2.89,.8,;2.89,2.34,;.22,.8,;.22,2.34,;-1.11,3.11,;-2.45,2.34,;-2.45,.8,;-3.59,-.23,;-2.97,-1.64,;-1.43,-1.48,;-1.11,.03,;-4.93,.54,;-6.26,-.23,;-6.26,-1.77,;-7.59,-2.54,;-7.59,-4.08,;-6.26,-4.85,;-8.93,-1.77,;-10.26,-2.54,;-11.59,-1.77,;-12.93,-2.54,;-12.93,-4.08,;-13.7,-5.42,;-12.16,-5.42,;-14.26,-1.77,;-15.6,-2.54,;-14.26,-.23,;-8.93,-.23,;-7.59,.54,;-7.59,2.08,;-6.26,2.85,;-8.93,2.85,;-7.59,3.62,)|
Structure:
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