Reaction Details
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Programmed cell death 1 ligand/protein 1
Ligand
BDBM452055
Substrate
n/a
Meas. Tech.
Biochemical Protein-Protein Interaction Assay
IC50
0.064±n/a nM
Citation
Aktoudianakis, E; Cho, A; Du, Z; Graupe, M; Lad, LT; Machicao Tello, PA; Medley, JW; Metobo, SE; Mukherjee, PK; Naduthambi, D; Parkhill, EQ; Phillips, BW; Simonovich, SP; Squires, NH; Wang, P; Watkins, WJ; Xu, J; Yang, KS; Ziebenhaus, CA PD-1/PD-L1 inhibitors US Patent US11555029 Publication Date 1/17/2023 More Info.:
Target
Name:
Programmed cell death 1 ligand/protein 1
Synonyms:
PD-1/PD-L1 | Programmed cell death protein 1/Programmed cell death 1 ligand 1
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Programmed cell death protein 1
Synonyms:
CD_antigen=CD279 | PD1 | PDCD1 | PDCD1_HUMAN | Programmed cell death protein 1 | Protein PD-1 | hPD-1
Type:
PROTEIN
Mol. Mass.:
31650.07
Organism:
Homo sapiens
Description:
ChEMBL_108437
Residue:
288
Sequence:
MQIPQAPWPVVWAVLQLGWRPGWFLDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQTLVVGVVGGLLGSLVLLVWVLAVICSRAARGTIGARRTGQPLKEDPSAVPVFSVDYGELDFQWREKTPEPPVPCVPEQTEYATIVFPSGMGTSSPARRGSADGPRSAQPLRPEDGHCSWPL
Component 2
Name:
Programmed cell death 1 ligand 1
Synonyms:
B7 homolog 1 | B7-H1 | B7H1 | B7H1 | CD274 | CD_antigen=CD274 | PD-L1 | PD1L1_HUMAN | PDCD1 ligand 1 | PDCD1L1 | PDCD1LG1 | PDL1 | Programmed cell death 1 ligand 1 | Programmed death ligand 1
Type:
PROTEIN
Mol. Mass.:
33278.49
Organism:
Homo sapiens (Human)
Description:
ChEMBL_109807
Residue:
290
Sequence:
MRIFAVFIFMTYWHLLNAFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYNKINQRILVVDPVTSEHELTCQAEGYPKAEVIWTSSDHQVLSGKTTTTNSKREEKLFNVTSTLRINTTTNEIFYCTFRRLDPEENHTAELVIPELPLAHPPNERTHLVILGAILLCLGVALTFIFRLRKGRMMDVKKCGIQDTNSKKQSDTHLEET
Inhibitor
Name:
BDBM452055
Synonyms:
US10710986, Example 195 | US11555029, No. 195
Type:
Small organic molecule
Emp. Form.:
C37H42Cl2N8O4
Mol. Mass.:
733.687
SMILES:
COc1nc(cnc1CNC[C@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN[C@H]2CC[C@@H](CC2)NC(C)=O)c(OC)n1 |r,wU:11.11,40.47,wD:37.40,(-9.45,-.38,;-9.45,-1.92,;-8.12,-2.69,;-6.78,-1.92,;-5.45,-2.69,;-5.45,-4.23,;-6.78,-5,;-8.12,-4.23,;-9.45,-5,;-10.78,-4.23,;-12.12,-5,;-13.45,-4.23,;-14.86,-4.86,;-15.89,-3.72,;-15.12,-2.38,;-15.75,-.98,;-13.61,-2.7,;-4.12,-1.92,;-4.12,-.38,;-2.78,.39,;-1.45,-.38,;-1.45,-1.92,;-2.78,-2.69,;-2.78,-4.23,;-.11,-2.69,;-.11,-4.23,;1.22,-5,;2.55,-4.23,;2.55,-2.69,;1.22,-1.92,;1.22,-.38,;3.89,-1.92,;3.89,-.38,;5.22,.39,;6.55,-.38,;7.89,.39,;9.22,-.38,;10.55,.38,;11.89,-.39,;13.22,.38,;13.22,1.92,;11.89,2.7,;10.55,1.92,;14.56,2.69,;14.56,4.23,;13.22,5,;15.89,5,;6.55,-1.92,;7.89,-2.69,;7.89,-4.23,;5.22,-2.69,)|
Structure:
