Reaction Details Report a problem with these data
Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM438832
Substrate
n/a
Meas. Tech.
Homogeneous Time-Resolved Fluorescence (HTRF) Binding Assay
IC50
<5±n/a nM
Citation
 Wu, L; Xiao, K; Yao, W Heterocyclic compounds as immunomodulators US Patent  US10906920 Publication Date 2/2/2021 
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:
BDBM438832
Synonyms:
4-(2-(2-((3′-(5-(cis-4-carboxy-4-methylcyclohexyl)-1-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-2-carboxamido)-2,2′-dichloro-[1,1′-biphenyl]-3-yl)carbamoyl)-1-methyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl)bicyclo[2.2.1]heptane-1-carboxylic Acid | US10618916, Example 65 | US10906920, Example 65 | US11414433, Example 65
Type:
Small organic molecule
Emp. Form.:
C46H54Cl2N8O6
Mol. Mass.:
885.877
SMILES:
Cn1c2CCN(CCC34CCC(CC3)(C4)C(O)=O)Cc2nc1C(=O)Nc1cccc(c1Cl)-c1cccc(NC(=O)c2nc3CN(CCc3n2C)[C@H]2CC[C@](C)(CC2)C(O)=O)c1Cl |r,wU:53.60,wD:50.56,53.64,(-8.12,2.79,;-7.72,1.3,;-8.75,.15,;-10.29,.15,;-11.06,-1.18,;-10.29,-2.51,;-11.06,-3.85,;-12.6,-3.85,;-13.37,-5.18,;-12.6,-6.51,;-13.37,-7.85,;-14.91,-7.85,;-15.68,-6.51,;-14.91,-5.18,;-14.51,-6.36,;-15.68,-9.18,;-17.22,-9.18,;-14.91,-10.51,;-8.75,-2.51,;-7.98,-1.18,;-6.47,-.86,;-6.31,.67,;-4.98,1.44,;-4.98,2.98,;-3.65,.67,;-2.31,1.44,;-2.31,2.98,;-.98,3.75,;.35,2.98,;.35,1.44,;-.98,.67,;-.98,-.87,;1.69,.67,;1.69,-.87,;3.02,-1.64,;4.36,-.87,;4.36,.67,;5.69,1.44,;7.02,.67,;7.02,-.87,;8.36,1.44,;8.52,2.97,;10.02,3.29,;10.79,4.63,;12.33,4.63,;13.1,3.29,;12.33,1.96,;10.79,1.96,;9.76,.82,;10.16,-.67,;13.1,5.96,;14.64,5.96,;15.41,7.3,;14.64,8.63,;14.25,10.12,;13.1,8.63,;12.33,7.3,;16.13,9.03,;16.53,10.51,;17.22,7.94,;3.02,1.44,;3.02,2.98,)|
Structure:
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