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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 722.6
BDBM482430

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Programmed cell death 1 ligand 1


(Homo sapiens (Human))
BDBM482430
PNG
(US10919852, Compound TABLE 1.129 | US11708326, Com...)
Show SMILES CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c2cccc3-c2cccc(OCCCN3CC(O)C3)c2Cl)cc1OCc1cccnc1)C(O)=O |r|
Show InChI InChI=1S/C38H41Cl2N3O7/c1-38(23-44,37(46)47)42-19-25-16-31(39)35(17-34(25)49-22-24-6-4-13-41-18-24)50-32-12-11-28-27(7-2-8-29(28)32)30-9-3-10-33(36(30)40)48-15-5-14-43-20-26(45)21-43/h2-4,6-10,13,16-18,26,32,42,44-45H,5,11-12,14-15,19-23H2,1H3,(H,46,47)/t32-,38?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<5n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q22N56DJ
More data for this
Ligand-Target Pair
Programmed cell death protein 1


(Homo sapiens)
BDBM482430
PNG
(US10919852, Compound TABLE 1.129 | US11708326, Com...)
Show SMILES CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c2cccc3-c2cccc(OCCCN3CC(O)C3)c2Cl)cc1OCc1cccnc1)C(O)=O |r|
Show InChI InChI=1S/C38H41Cl2N3O7/c1-38(23-44,37(46)47)42-19-25-16-31(39)35(17-34(25)49-22-24-6-4-13-41-18-24)50-32-12-11-28-27(7-2-8-29(28)32)30-9-3-10-33(36(30)40)48-15-5-14-43-20-26(45)21-43/h2-4,6-10,13,16-18,26,32,42,44-45H,5,11-12,14-15,19-23H2,1H3,(H,46,47)/t32-,38?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<5n/an/an/an/an/an/a



ChemoCentryx, Inc.

US Patent


Assay Description
96 Well plates were coated with 1 g/mL of human PD-L1 (obtained from R&D) in PBS overnight at 4° C. The wells were then blocked with 2% BSA in PBS (W...


US Patent US10919852 (2021)


BindingDB Entry DOI: 10.7270/Q2RF5Z3R
More data for this
Ligand-Target Pair