Reaction Details Report a problem with these data
Target
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167]
Ligand
BDBM395658
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:
BDBM395658
Synonyms:
(R)-4-((2-(2-chloro-3′-(7-cyano-5-((3-hydroxypyrrolidin-1-yl)methyl)benzo[d]oxazol-2-yl)-2′-methylbiphenyl-3-ylcarbamoyl)-1-methyl-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)methyl)-1-methylcyclohexanecarboxylic acid (Peak 1) | US10308644, Example 268 | US10800768, Example 269 | US11339149, Example 269
Type:
Small organic molecule
Emp. Form.:
C43H46ClN7O5
Mol. Mass.:
776.322
SMILES:
Cc1c(cccc1-c1cccc(NC(=O)c2nc3CN(CC4CCC(C)(CC4)C(O)=O)CCc3n2C)c1Cl)-c1nc2cc(CN3CC[C@@H](O)C3)cc(C#N)c2o1 |r,wD:47.52,(4.58,1.42,;4.18,-.07,;5.27,-1.15,;4.87,-2.64,;3.39,-3.04,;2.3,-1.95,;2.7,-.46,;1.61,.62,;2.01,2.11,;.92,3.2,;-.57,2.8,;-.97,1.31,;-2.46,.92,;-3.55,2,;-3.15,3.49,;-5.03,1.61,;-5.51,.14,;-7.05,.14,;-8.08,-1,;-9.59,-.68,;-10.68,-1.77,;-12.16,-1.37,;-13.25,-2.46,;-14.74,-2.06,;-15.14,-.58,;-15.54,.91,;-14.05,.51,;-12.56,.11,;-16.63,-.18,;-17.02,1.31,;-17.71,-1.27,;-10.06,.78,;-9.03,1.93,;-7.53,1.61,;-6.28,2.51,;-6.28,4.05,;.12,.23,;-.28,-1.26,;6.76,-.76,;7.24,.71,;8.78,.71,;9.81,1.85,;11.31,1.53,;12.4,2.62,;13.89,2.22,;14.36,.76,;15.9,.76,;16.38,2.22,;17.71,2.99,;15.13,3.13,;11.79,.07,;10.76,-1.08,;11.16,-2.56,;11.56,-4.05,;9.25,-.76,;8.01,-1.66,)|
Structure:
Search PDB for entries with ligand similarity: