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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 593.4
BDBM496969

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
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))
BDBM496969
PNG
(US10995099, Example 59)
Show SMILES COc1ccccc1[C@H](Cn1c2sc(Br)c(C)c2c(=O)n(c1=O)C1(CC(O)=O)CC1)OC1CCOCC1 |r|
Show InChI InChI=1S/C26H29BrN2O7S/c1-15-21-23(32)29(26(9-10-26)13-20(30)31)25(33)28(24(21)37-22(15)27)14-19(36-16-7-11-35-12-8-16)17-5-3-4-6-18(17)34-2/h3-6,16,19H,7-14H2,1-2H3,(H,30,31)/t19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 30n/an/an/an/an/an/a



Nanjing Ruijie Pharmatech Co., Ltd.

US Patent


Assay Description
An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention towa...


US Patent US10995099 (2021)


BindingDB Entry DOI: 10.7270/Q2028VPN
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM496969
PNG
(US10995099, Example 59)
Show SMILES COc1ccccc1[C@H](Cn1c2sc(Br)c(C)c2c(=O)n(c1=O)C1(CC(O)=O)CC1)OC1CCOCC1 |r|
Show InChI InChI=1S/C26H29BrN2O7S/c1-15-21-23(32)29(26(9-10-26)13-20(30)31)25(33)28(24(21)37-22(15)27)14-19(36-16-7-11-35-12-8-16)17-5-3-4-6-18(17)34-2/h3-6,16,19H,7-14H2,1-2H3,(H,30,31)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/an/a



Nanjing Ruijie Pharmatech Co., Ltd.

US Patent


Assay Description
An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention towa...


US Patent US10995099 (2021)


BindingDB Entry DOI: 10.7270/Q2028VPN
More data for this
Ligand-Target Pair