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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 799.3
BDBM412155

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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))
BDBM412155
PNG
(US10392405, Compound Id 1.019 | US11059834, Compou...)
Show SMILES Cc1c(COc2cc3OCc4cncc(c4)C(=O)NCCCCCC[C@H](NCc3cc2Cl)C(O)=O)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C |r|
Show InChI InChI=1S/C45H55ClN4O7/c1-30-33(10-7-11-37(30)38-12-8-14-41(31(38)2)55-21-9-18-50-19-15-36(51)16-20-50)29-57-43-24-42-34(23-39(43)46)27-49-40(45(53)54)13-5-3-4-6-17-48-44(52)35-22-32(28-56-42)25-47-26-35/h7-8,10-12,14,22-26,36,40,49,51H,3-6,9,13,15-21,27-29H2,1-2H3,(H,48,52)(H,53,54)/t40-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TB1C1W
More data for this
Ligand-Target Pair
Programmed cell death protein 1 [25-167,N33K], Immunoglobulin heavy constant gamma 1 [99-330,C104S,C109S,C112S,L118I,P121S]/Programmed cell death 1 ligand 1 [18-239,H172E]


(Homo sapiens (Human))
BDBM412155
PNG
(US10392405, Compound Id 1.019 | US11059834, Compou...)
Show SMILES Cc1c(COc2cc3OCc4cncc(c4)C(=O)NCCCCCC[C@H](NCc3cc2Cl)C(O)=O)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C |r|
Show InChI InChI=1S/C45H55ClN4O7/c1-30-33(10-7-11-37(30)38-12-8-14-41(31(38)2)55-21-9-18-50-19-15-36(51)16-20-50)29-57-43-24-42-34(23-39(43)46)27-49-40(45(53)54)13-5-3-4-6-17-48-44(52)35-22-32(28-56-42)25-47-26-35/h7-8,10-12,14,22-26,36,40,49,51H,3-6,9,13,15-21,27-29H2,1-2H3,(H,48,52)(H,53,54)/t40-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a


TBA

Assay Description
96 Well plates were coated with 1 μg/mL of human PD-L1 (obtained from R&D) in PBS overnight at 4° C. The wells were then blocked with 2% BSA in ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2F192VF
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand 1


(Homo sapiens (Human))
BDBM412155
PNG
(US10392405, Compound Id 1.019 | US11059834, Compou...)
Show SMILES Cc1c(COc2cc3OCc4cncc(c4)C(=O)NCCCCCC[C@H](NCc3cc2Cl)C(O)=O)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C |r|
Show InChI InChI=1S/C45H55ClN4O7/c1-30-33(10-7-11-37(30)38-12-8-14-41(31(38)2)55-21-9-18-50-19-15-36(51)16-20-50)29-57-43-24-42-34(23-39(43)46)27-49-40(45(53)54)13-5-3-4-6-17-48-44(52)35-22-32(28-56-42)25-47-26-35/h7-8,10-12,14,22-26,36,40,49,51H,3-6,9,13,15-21,27-29H2,1-2H3,(H,48,52)(H,53,54)/t40-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



ChemoCentryx, Inc.

US Patent


Assay Description
96 Well plates were coated with 1 μg/mL of human PD-L1 (obtained from R&D) in PBS overnight at 4° C. The wells were then blocked with 2% BSA in ...


US Patent US10392405 (2019)


BindingDB Entry DOI: 10.7270/Q2057J9N
More data for this
Ligand-Target Pair