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BDBM261478 US10011568, Ex. No. 1::US9708266, 1

SMILES: CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O

InChI Key: InChIKey=XWKRGOSWJRGUHN-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 261478   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM261478
PNG
(US10011568, Ex. No. 1 | US9708266, 1)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O
Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.45n/an/an/an/a7.425



Kissei Pharmaceutical Co., Ltd

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...


US Patent US9708266 (2017)


BindingDB Entry DOI: 10.7270/Q2HM5BGS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM261478
PNG
(US10011568, Ex. No. 1 | US9708266, 1)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O
Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.30E+4n/an/an/an/an/an/a



Kissei Pharmaceutical Co., Ltd

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10011568 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM261478
PNG
(US10011568, Ex. No. 1 | US9708266, 1)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O
Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.45n/an/an/an/an/an/a



Kissei Pharmaceutical Co., Ltd

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...


US Patent US10011568 (2018)

More data for this
Ligand-Target Pair
CYP3A4


(Homo sapiens (Human))
BDBM261478
PNG
(US10011568, Ex. No. 1 | US9708266, 1)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O
Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.30E+4n/an/an/an/a7.425



Kissei Pharmaceutical Co., Ltd

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US9708266 (2017)


BindingDB Entry DOI: 10.7270/Q2HM5BGS
More data for this
Ligand-Target Pair