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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 786.7
BDBM482582

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))
BDBM482582
PNG
(US10919852, Compound TABLE 1.281 | US11708326, Com...)
Show SMILES CC1(F)CCN(CCCOc2cccc(c2Cl)-c2cccc3[C@H](CCc23)Oc2cc(OCc3cncc(c3)C#N)c(CNC[C@H]3CCC(=O)N3)cc2Cl)CC1 |r|
Show InChI InChI=1S/C43H46Cl2FN5O4/c1-43(46)13-16-51(17-14-43)15-4-18-53-38-8-3-7-35(42(38)45)32-5-2-6-34-33(32)10-11-37(34)55-40-21-39(54-27-29-19-28(22-47)23-48-24-29)30(20-36(40)44)25-49-26-31-9-12-41(52)50-31/h2-3,5-8,19-21,23-24,31,37,49H,4,9-18,25-27H2,1H3,(H,50,52)/t31-,37+/m1/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)
BDBM482582
PNG
(US10919852, Compound TABLE 1.281 | US11708326, Com...)
Show SMILES CC1(F)CCN(CCCOc2cccc(c2Cl)-c2cccc3[C@H](CCc23)Oc2cc(OCc3cncc(c3)C#N)c(CNC[C@H]3CCC(=O)N3)cc2Cl)CC1 |r|
Show InChI InChI=1S/C43H46Cl2FN5O4/c1-43(46)13-16-51(17-14-43)15-4-18-53-38-8-3-7-35(42(38)45)32-5-2-6-34-33(32)10-11-37(34)55-40-21-39(54-27-29-19-28(22-47)23-48-24-29)30(20-36(40)44)25-49-26-31-9-12-41(52)50-31/h2-3,5-8,19-21,23-24,31,37,49H,4,9-18,25-27H2,1H3,(H,50,52)/t31-,37+/m1/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