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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM461766
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:
BDBM461766
Synonyms:
US10774071, Example B-233
Type:
Small organic molecule
Emp. Form.:
C42H43ClF3N5O6
Mol. Mass.:
806.269
SMILES:
COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN2CCC3CC2(C3)C(O)=O)cc1C(F)(F)F |r,wU:11.11,wD:29.37,(7.77,.66,;7.77,2.2,;6.44,2.97,;5.1,2.2,;3.77,2.97,;3.77,4.51,;5.1,5.28,;6.44,4.51,;7.77,5.28,;9.11,4.51,;10.44,5.28,;11.77,4.51,;11.77,2.97,;13.24,2.5,;14.14,3.74,;15.68,3.74,;13.24,4.99,;2.44,2.2,;2.44,.66,;1.1,-.11,;-.23,.66,;-.23,2.2,;1.1,2.97,;1.1,4.51,;-1.56,2.97,;-1.56,4.51,;-2.9,5.28,;-4.23,4.51,;-4.23,2.97,;-5.38,1.94,;-4.75,.53,;-3.22,.7,;-2.9,2.2,;-6.86,2.34,;-7.95,1.25,;-7.55,-.24,;-8.64,-1.32,;-8.24,-2.81,;-6.76,-3.21,;-10.13,-.93,;-11.22,-2.02,;-12.71,-1.62,;-13.11,-.13,;-14.59,.27,;-15.68,-.82,;-15.28,-2.31,;-13.8,-2.71,;-14.19,-1.22,;-13.4,-4.19,;-11.91,-4.59,;-14.49,-5.28,;-10.53,.56,;-9.44,1.65,;-9.84,3.14,;-8.75,4.23,;-11.33,3.54,;-10.24,4.63,)|
Structure:
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