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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 776.3
BDBM482596

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))
BDBM482596
PNG
(US10919852, Compound TABLE 1.295 | US11708326, Com...)
Show SMILES Cc1c(OCCCN2CCC(C)(F)C2)cccc1-c1cccc2[C@H](CCc12)Oc1cc(OCc2cc(cc(c2)C#N)C#N)c(CN[C@H]2CCC(=O)NC2)cc1Cl |r|
Show InChI InChI=1S/C45H47ClFN5O4/c1-29-35(6-4-9-40(29)54-17-5-15-52-16-14-45(2,47)28-52)36-7-3-8-38-37(36)11-12-41(38)56-43-22-42(55-27-32-19-30(23-48)18-31(20-32)24-49)33(21-39(43)46)25-50-34-10-13-44(53)51-26-34/h3-4,6-9,18-22,34,41,50H,5,10-17,25-28H2,1-2H3,(H,51,53)/t34-,41-,45?/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)
BDBM482596
PNG
(US10919852, Compound TABLE 1.295 | US11708326, Com...)
Show SMILES Cc1c(OCCCN2CCC(C)(F)C2)cccc1-c1cccc2[C@H](CCc12)Oc1cc(OCc2cc(cc(c2)C#N)C#N)c(CN[C@H]2CCC(=O)NC2)cc1Cl |r|
Show InChI InChI=1S/C45H47ClFN5O4/c1-29-35(6-4-9-40(29)54-17-5-15-52-16-14-45(2,47)28-52)36-7-3-8-38-37(36)11-12-41(38)56-43-22-42(55-27-32-19-30(23-48)18-31(20-32)24-49)33(21-39(43)46)25-50-34-10-13-44(53)51-26-34/h3-4,6-9,18-22,34,41,50H,5,10-17,25-28H2,1-2H3,(H,51,53)/t34-,41-,45?/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