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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461795
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:
BDBM461795
Synonyms:
US10774071, Example B-262
Type:
Small organic molecule
Emp. Form.:
C40H43ClF3N5O5
Mol. Mass.:
766.248
SMILES:
COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC)n2)c(cc1CNC[C@H]1C[C@H](O)C1)C(F)(F)F |r,wU:45.50,29.31,wD:6.5,47.53,(-6.21,-5.14,;-7.54,-4.37,;-7.54,-2.83,;-6.21,-2.06,;-6.21,-.52,;-4.88,.25,;-3.54,-.52,;-2.92,-1.92,;-1.38,-1.76,;-1.06,-.25,;-2.4,.52,;-2.4,2.06,;-1.06,2.83,;.27,2.06,;.27,.52,;1.6,-.25,;1.6,-1.79,;2.94,-2.56,;4.27,-1.79,;4.27,-.25,;2.94,.52,;2.94,2.06,;5.6,.52,;6.94,-.25,;8.27,.52,;8.27,2.06,;9.61,2.83,;10.94,2.06,;12.27,2.83,;13.61,2.06,;14.08,.59,;15.62,.59,;16.1,2.06,;17.43,2.83,;14.85,2.96,;6.94,2.83,;6.94,4.37,;5.6,5.14,;5.6,2.06,;-7.54,.25,;-8.88,-.52,;-8.88,-2.06,;-10.21,-2.83,;-11.54,-2.06,;-12.88,-2.83,;-14.21,-2.06,;-15.7,-2.45,;-16.1,-.97,;-17.43,-.2,;-14.61,-.57,;-7.54,1.79,;-8.88,2.56,;-6.21,2.56,;-7.54,3.33,)|
Structure:
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