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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461763
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:
BDBM461763
Synonyms:
US10774071, Example B-230
Type:
Small organic molecule
Emp. Form.:
C40H40ClF4N5O6
Mol. Mass.:
798.222
SMILES:
COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN[C@@]2(C[C@H](F)C2)C(O)=O)cc1C(F)(F)F |r,wU:42.46,11.11,44.49,wD:29.37,42.52,(8.12,1.17,;8.12,2.71,;6.78,3.48,;5.45,2.71,;4.12,3.48,;4.12,5.02,;5.45,5.79,;6.78,5.02,;8.12,5.79,;9.45,5.02,;10.78,5.79,;12.12,5.02,;12.12,3.48,;13.58,3,;14.49,4.25,;16.03,4.25,;13.58,5.5,;2.78,2.71,;2.78,1.17,;1.45,.4,;.11,1.17,;.11,2.71,;1.45,3.48,;1.45,5.02,;-1.22,3.48,;-1.22,5.02,;-2.55,5.79,;-3.89,5.02,;-3.89,3.48,;-5.03,2.45,;-4.4,1.04,;-2.87,1.2,;-2.55,2.71,;-6.52,2.85,;-7.61,1.76,;-7.21,.27,;-8.3,-.82,;-7.9,-2.31,;-6.41,-2.7,;-9.79,-.42,;-10.87,-1.51,;-12.36,-1.11,;-13.45,-2.2,;-14.22,-3.53,;-12.89,-4.3,;-12.49,-5.79,;-12.12,-2.97,;-14.94,-1.8,;-16.03,-2.89,;-15.34,-.31,;-10.18,1.07,;-9.1,2.16,;-9.49,3.64,;-8.4,4.73,;-10.98,4.04,;-9.89,5.13,)|
Structure:
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