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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 790.8
BDBM50535765

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/protein 1


(Homo sapiens-Homo sapiens (Human))
BDBM50535765
PNG
(CHEMBL4578475)
Show SMILES COc1cc(OCc2cccc(c2C)-c2cccc(COc3ccc(CN[C@H](CO)C(O)=O)c(OCc4cncc(c4)C#N)c3)c2C)ccc1CN[C@H](CO)C(O)=O |r|
Show InChI InChI=1S/C44H46N4O10/c1-27-33(25-56-35-12-10-31(41(15-35)55-3)20-47-39(22-49)43(51)52)6-4-8-37(27)38-9-5-7-34(28(38)2)26-57-36-13-11-32(21-48-40(23-50)44(53)54)42(16-36)58-24-30-14-29(17-45)18-46-19-30/h4-16,18-19,39-40,47-50H,20-26H2,1-3H3,(H,51,52)(H,53,54)/t39-,40-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 9.50E+3n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PDL1 expressed in CHO-K1 cells co-expressing aAPC assessed as reduction in PDL1 interaction with human PD1 expressed in Jurkat T ...


Bioorg Med Chem Lett 29: 2464-2467 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.027
BindingDB Entry DOI: 10.7270/Q2M048ZK
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand 1


(Homo sapiens (Human))
BDBM50535765
PNG
(CHEMBL4578475)
Show SMILES COc1cc(OCc2cccc(c2C)-c2cccc(COc3ccc(CN[C@H](CO)C(O)=O)c(OCc4cncc(c4)C#N)c3)c2C)ccc1CN[C@H](CO)C(O)=O |r|
Show InChI InChI=1S/C44H46N4O10/c1-27-33(25-56-35-12-10-31(41(15-35)55-3)20-47-39(22-49)43(51)52)6-4-8-37(27)38-9-5-7-34(28(38)2)26-57-36-13-11-32(21-48-40(23-50)44(53)54)42(16-36)58-24-30-14-29(17-45)18-46-19-30/h4-16,18-19,39-40,47-50H,20-26H2,1-3H3,(H,51,52)(H,53,54)/t39-,40-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.210n/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Binding affinity to FC-tagged human PDL1 by SPR assay


Bioorg Med Chem Lett 29: 2464-2467 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.027
BindingDB Entry DOI: 10.7270/Q2M048ZK
More data for this
Ligand-Target Pair