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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 817.3
BDBM482520

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))
BDBM482520
PNG
(US10919852, Compound TABLE 1.219 | US11708326, Com...)
Show SMILES Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2[C@H](CCc12)Oc1cc(OCc2cc(cc(c2)C#N)C#N)c(CN2CCC3(C2)NC(=O)NC3=O)cc1Cl |r|
Show InChI InChI=1S/C46H46ClFN6O5/c1-29-35(5-3-8-40(29)57-18-4-14-53-15-11-34(48)12-16-53)36-6-2-7-38-37(36)9-10-41(38)59-43-23-42(58-27-32-20-30(24-49)19-31(21-32)25-50)33(22-39(43)47)26-54-17-13-46(28-54)44(55)51-45(56)52-46/h2-3,5-8,19-23,34,41H,4,9-18,26-28H2,1H3,(H2,51,52,55,56)/t41-,46?/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)
BDBM482520
PNG
(US10919852, Compound TABLE 1.219 | US11708326, Com...)
Show SMILES Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2[C@H](CCc12)Oc1cc(OCc2cc(cc(c2)C#N)C#N)c(CN2CCC3(C2)NC(=O)NC3=O)cc1Cl |r|
Show InChI InChI=1S/C46H46ClFN6O5/c1-29-35(5-3-8-40(29)57-18-4-14-53-15-11-34(48)12-16-53)36-6-2-7-38-37(36)9-10-41(38)59-43-23-42(58-27-32-20-30(24-49)19-31(21-32)25-50)33(22-39(43)47)26-54-17-13-46(28-54)44(55)51-45(56)52-46/h2-3,5-8,19-23,34,41H,4,9-18,26-28H2,1H3,(H2,51,52,55,56)/t41-,46?/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