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BDBM184038 US9150566, 76

SMILES: FC(F)(F)c1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1

InChI Key: InChIKey=APWITTXYMQNNTN-LJQANCHMSA-N

Data: 3 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 3 hits for monomerid = 184038   
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
Orexin receptor type 1


(Homo sapiens (Human))
BDBM184038
PNG
(US9150566, 76)
Show SMILES FC(F)(F)c1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1
Show InChI InChI=1S/C23H20F3N7O2/c24-23(25,26)17-4-5-20(21(14-17)33-29-8-9-30-33)22(34)31-10-11-35-15-19(31)13-16-2-1-3-18(12-16)32-27-6-7-28-32/h1-9,12,14,19H,10-11,13,15H2/t19-/m1/s1
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PC cid
PC sid
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Similars

US Patent
n/an/a 2n/an/an/an/an/a37



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9150566 (2015)


BindingDB Entry DOI: 10.7270/Q2M32TJ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM184038
PNG
(US9150566, 76)
Show SMILES FC(F)(F)c1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1
Show InChI InChI=1S/C23H20F3N7O2/c24-23(25,26)17-4-5-20(21(14-17)33-29-8-9-30-33)22(34)31-10-11-35-15-19(31)13-16-2-1-3-18(12-16)32-27-6-7-28-32/h1-9,12,14,19H,10-11,13,15H2/t19-/m1/s1
PDB
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US Patent
n/an/a 7.50E+3n/an/an/an/a7.437



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
The CYP3A4 inhibition assay was performed using human liver microsomes and testosterone 6'-hydroxylation as a P450 isoform-specific marker. In a tota...


US Patent US9150566 (2015)


BindingDB Entry DOI: 10.7270/Q2M32TJ3
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM184038
PNG
(US9150566, 76)
Show SMILES FC(F)(F)c1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1
Show InChI InChI=1S/C23H20F3N7O2/c24-23(25,26)17-4-5-20(21(14-17)33-29-8-9-30-33)22(34)31-10-11-35-15-19(31)13-16-2-1-3-18(12-16)32-27-6-7-28-32/h1-9,12,14,19H,10-11,13,15H2/t19-/m1/s1
PDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

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antibodypedia
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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 133n/an/an/an/an/a37



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9150566 (2015)


BindingDB Entry DOI: 10.7270/Q2M32TJ3
More data for this
Ligand-Target Pair