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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 737.3
BDBM482367

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))
BDBM482367
PNG
(US10919852, Compound TABLE 1.66 | US11708326, Comp...)
Show SMILES Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2[C@H](CCc12)Oc1cc(OCc2cncc(c2)C#N)c(CN[C@@H]2CCC[C@H]2O)cc1Cl |r|
Show InChI InChI=1S/C43H49ClN4O5/c1-28-33(6-3-11-40(28)51-19-5-16-48-17-14-32(49)15-18-48)34-7-2-8-36-35(34)12-13-41(36)53-43-22-42(52-27-30-20-29(23-45)24-46-25-30)31(21-37(43)44)26-47-38-9-4-10-39(38)50/h2-3,6-8,11,20-22,24-25,32,38-39,41,47,49-50H,4-5,9-10,12-19,26-27H2,1H3/t38-,39-,41+/m1/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)
BDBM482367
PNG
(US10919852, Compound TABLE 1.66 | US11708326, Comp...)
Show SMILES Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2[C@H](CCc12)Oc1cc(OCc2cncc(c2)C#N)c(CN[C@@H]2CCC[C@H]2O)cc1Cl |r|
Show InChI InChI=1S/C43H49ClN4O5/c1-28-33(6-3-11-40(28)51-19-5-16-48-17-14-32(49)15-18-48)34-7-2-8-36-35(34)12-13-41(36)53-43-22-42(52-27-30-20-29(23-45)24-46-25-30)31(21-37(43)44)26-47-38-9-4-10-39(38)50/h2-3,6-8,11,20-22,24-25,32,38-39,41,47,49-50H,4-5,9-10,12-19,26-27H2,1H3/t38-,39-,41+/m1/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