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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 614.2
BDBM482656

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))
BDBM482656
PNG
(US10919852, Compound TABLE 1.355 | US11708326, Com...)
Show SMILES CCOc1cc(O[C@H]2CCc3c2cccc3-c2cccc(OCCCN3CCC3(C)C)c2C)c(Cl)cc1CN1CC(C1)C#N |r|
Show InChI InChI=1S/C37H44ClN3O3/c1-5-42-35-20-36(32(38)19-27(35)24-40-22-26(21-39)23-40)44-34-14-13-30-29(10-6-11-31(30)34)28-9-7-12-33(25(28)2)43-18-8-16-41-17-15-37(41,3)4/h6-7,9-12,19-20,26,34H,5,8,13-18,22-24H2,1-4H3/t34-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 253n/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)
BDBM482656
PNG
(US10919852, Compound TABLE 1.355 | US11708326, Com...)
Show SMILES CCOc1cc(O[C@H]2CCc3c2cccc3-c2cccc(OCCCN3CCC3(C)C)c2C)c(Cl)cc1CN1CC(C1)C#N |r|
Show InChI InChI=1S/C37H44ClN3O3/c1-5-42-35-20-36(32(38)19-27(35)24-40-22-26(21-39)23-40)44-34-14-13-30-29(10-6-11-31(30)34)28-9-7-12-33(25(28)2)43-18-8-16-41-17-15-37(41,3)4/h6-7,9-12,19-20,26,34H,5,8,13-18,22-24H2,1-4H3/t34-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 253n/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