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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461796
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:
BDBM461796
Synonyms:
US10774071, Example B-263
Type:
Small organic molecule
Emp. Form.:
C40H43ClF3N5O5
Mol. Mass.:
766.248
SMILES:
COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN[C@H]2C[C@](C)(O)C2)cc1C(F)(F)F |r,wU:42.46,11.11,44.49,wD:29.37,44.50,(4.96,5.14,;6.29,4.37,;6.29,2.83,;4.96,2.06,;4.96,.52,;6.29,-.25,;7.63,.52,;7.63,2.06,;8.96,2.83,;10.3,2.06,;11.63,2.83,;12.96,2.06,;13.44,.59,;14.98,.59,;15.46,2.06,;16.79,2.83,;14.21,2.96,;3.63,-.25,;3.63,-1.79,;2.29,-2.56,;.96,-1.79,;.96,-.25,;2.29,.52,;2.29,2.06,;-.37,.52,;-.37,2.06,;-1.71,2.83,;-3.04,2.06,;-3.04,.52,;-4.19,-.52,;-3.56,-1.92,;-2.03,-1.76,;-1.71,-.25,;-5.52,.25,;-6.85,-.52,;-6.85,-2.06,;-8.19,-2.83,;-8.19,-4.37,;-6.85,-5.14,;-9.52,-2.06,;-10.85,-2.83,;-12.19,-2.06,;-13.52,-2.83,;-14.61,-3.91,;-15.7,-2.83,;-16.79,-1.74,;-16.79,-3.91,;-14.61,-1.74,;-9.52,-.52,;-8.19,.25,;-8.19,1.79,;-9.52,2.56,;-6.85,2.56,;-8.19,3.33,)|
Structure:
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