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Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM395661
Substrate
n/a
Meas. Tech.
TBD
IC50
3000±n/a nM
Citation
 Wu, L; Li, J; Yao, W; Qi, C; Qian, D; Zhang, F Heterocyclic compounds as immunomodulators US Patent  US10800768 Publication Date 10/13/2020 
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:
BDBM395661
Synonyms:
US10308644, Example 271 | US10800768, Example 271 | US11339149, Example 271 | trans-4-((2-(2-chloro-3′-(7-cyano-5-(pyrrolidin-1-ylmethyl)benzo[d]oxazol-2-yl)-2′-methylbiphenyl-3-ylcarbamoyl)-1-methyl-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C42H44ClN7O4
Mol. Mass.:
746.296
SMILES:
Cc1c(cccc1-c1cccc(NC(=O)c2nc3CN(CC4CC[C@@H](CC4)C(O)=O)CCc3n2C)c1Cl)-c1nc2cc(CN3CCCC3)cc(C#N)c2o1 |r,wU:24.28,(5.25,1.42,;4.85,-.07,;5.94,-1.15,;5.54,-2.64,;4.05,-3.04,;2.96,-1.95,;3.36,-.46,;2.27,.62,;2.67,2.11,;1.58,3.2,;.1,2.8,;-.3,1.31,;-1.79,.92,;-2.88,2,;-2.48,3.49,;-4.37,1.61,;-4.84,.14,;-6.38,.14,;-7.41,-1,;-8.92,-.68,;-10.01,-1.77,;-11.5,-1.37,;-11.89,.11,;-13.38,.51,;-14.47,-.58,;-14.07,-2.06,;-12.58,-2.46,;-15.96,-.18,;-16.36,1.31,;-17.05,-1.27,;-9.4,.78,;-8.36,1.93,;-6.86,1.61,;-5.61,2.51,;-5.61,4.05,;.79,.23,;.39,-1.26,;7.43,-.76,;7.9,.71,;9.44,.71,;10.47,1.85,;11.98,1.53,;13.07,2.62,;14.56,2.22,;15.03,.76,;16.57,.76,;17.05,2.22,;15.8,3.13,;12.46,.07,;11.42,-1.08,;11.82,-2.56,;12.22,-4.05,;9.92,-.76,;8.67,-1.66,)|
Structure:
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