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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 796.7
BDBM482511

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))
BDBM482511
PNG
(US10919852, Compound TABLE 1.210 | US11708326, Com...)
Show SMILES FC1CCN(CCCOc2cccc(c2Cl)-c2cccc3[C@H](CCc23)Oc2cc(OCc3cc(cc(c3)C#N)C#N)c(CNC[C@H]3CCC(=O)N3)cc2Cl)CC1 |r|
Show InChI InChI=1S/C44H44Cl2FN5O4/c45-38-21-31(25-50-26-33-8-11-43(53)51-33)41(55-27-30-19-28(23-48)18-29(20-30)24-49)22-42(38)56-39-10-9-35-34(4-1-5-36(35)39)37-6-2-7-40(44(37)46)54-17-3-14-52-15-12-32(47)13-16-52/h1-2,4-7,18-22,32-33,39,50H,3,8-17,25-27H2,(H,51,53)/t33-,39+/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)
BDBM482511
PNG
(US10919852, Compound TABLE 1.210 | US11708326, Com...)
Show SMILES FC1CCN(CCCOc2cccc(c2Cl)-c2cccc3[C@H](CCc23)Oc2cc(OCc3cc(cc(c3)C#N)C#N)c(CNC[C@H]3CCC(=O)N3)cc2Cl)CC1 |r|
Show InChI InChI=1S/C44H44Cl2FN5O4/c45-38-21-31(25-50-26-33-8-11-43(53)51-33)41(55-27-30-19-28(23-48)18-29(20-30)24-49)22-42(38)56-39-10-9-35-34(4-1-5-36(35)39)37-6-2-7-40(44(37)46)54-17-3-14-52-15-12-32(47)13-16-52/h1-2,4-7,18-22,32-33,39,50H,3,8-17,25-27H2,(H,51,53)/t33-,39+/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