BindingDB logo
myBDB logout

BDBM298465 US10125101, Example 15

SMILES: Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O

InChI Key: InChIKey=UEXYDDXJEUXEPZ-OFFZSRSKNA-N

Data: 2 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 298465   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM298465
PNG
(US10125101, Example 15)
Show SMILES Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1/C31H33FN2O4/c1-17-10-20(38-16-31(3)14-37-15-31)11-18(2)28(17)21-5-7-25(32)29-22(21)6-9-27(29)34-19-4-8-26(33-13-19)23-12-24(23)30(35)36/h4-5,7-8,10-11,13,23-24,27,34H,6,9,12,14-16H2,1-3H3,(H,35,36)/t23-,24-,27+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/an/a 8n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10125101 (2018)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2T43W5K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM298465
PNG
(US10125101, Example 15)
Show SMILES Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1/C31H33FN2O4/c1-17-10-20(38-16-31(3)14-37-15-31)11-18(2)28(17)21-5-7-25(32)29-22(21)6-9-27(29)34-19-4-8-26(33-13-19)23-12-24(23)30(35)36/h4-5,7-8,10-11,13,23-24,27,34H,6,9,12,14-16H2,1-3H3,(H,35,36)/t23-,24-,27+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C9-isoenzyme catalyzed hydroxylation of diclofenac by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2T43W5K
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM298465
PNG
(US10125101, Example 15)
Show SMILES Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1/C31H33FN2O4/c1-17-10-20(38-16-31(3)14-37-15-31)11-18(2)28(17)21-5-7-25(32)29-22(21)6-9-27(29)34-19-4-8-26(33-13-19)23-12-24(23)30(35)36/h4-5,7-8,10-11,13,23-24,27,34H,6,9,12,14-16H2,1-3H3,(H,35,36)/t23-,24-,27+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 3.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37 C. with human liver micr...


US Patent US10125101 (2018)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2T43W5K
More data for this
Ligand-Target Pair