Reaction Details Report a problem with these data
Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM395436
Substrate
n/a
Meas. Tech.
PD-1/PD-L1 Homogeneous Time-Resolved Fluorescence (HTRF) Binding Assay
IC50
<10±n/a nM
Citation
 Wu, L; Li, J; Yao, W; Qi, C; Qian, D; Zhang, F Heterocyclic compounds as immunomodulators US Patent  US11339149 Publication Date 5/24/2022 
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:
BDBM395436
Synonyms:
(R)-1-((2-(2′-chloro-3′-(4-(ethyl((1s,3s)-3-hydroxycyclobutyl)amino)piperidin-1-yl)-2-methylbiphenyl-3-yl)-7-cyanobenzo[d]oxazol-5-yl)methyl)pyrrolidine-3-carboxylic acid | US10308644, Example 49 | US10800768, Example 49 | US11339149, Example 49
Type:
Small organic molecule
Emp. Form.:
C38H42ClN5O4
Mol. Mass.:
668.224
SMILES:
CCN([C@@H]1C[C@H](O)C1)C1CCN(CC1)c1cccc(c1Cl)-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C |r,wU:3.2,5.5,wD:35.40,(-12.95,-.53,;-12.95,-2.07,;-11.62,-2.84,;-11.62,-4.38,;-12.71,-5.47,;-11.62,-6.56,;-11.62,-8.1,;-10.53,-5.47,;-10.28,-2.07,;-10.28,-.53,;-8.95,.24,;-7.62,-.53,;-7.62,-2.07,;-8.95,-2.84,;-6.28,.24,;-6.28,1.78,;-4.95,2.55,;-3.62,1.78,;-3.62,.24,;-4.95,-.53,;-4.95,-2.07,;-2.28,-.53,;-2.28,-2.07,;-.95,-2.84,;.38,-2.07,;.38,-.53,;1.72,.24,;1.88,1.77,;3.39,2.09,;4.16,3.42,;5.7,3.42,;6.47,4.76,;8.01,4.76,;8.91,3.51,;10.38,3.99,;10.38,5.53,;8.91,6,;11.46,6.61,;12.95,6.22,;11.07,8.1,;6.47,2.09,;5.7,.75,;6.47,-.58,;7.24,-1.91,;4.16,.75,;3.13,-.39,;-.95,.24,;-.95,1.78,)|
Structure:
Search PDB for entries with ligand similarity: