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BDBM104690 US8569311, B-3

SMILES: C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1cnccn1

InChI Key: InChIKey=FXCKYYUAELZRMB-QZTJIDSGSA-N

Data: 2 KI

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 2 hits for monomerid = 104690   
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 2 (OX2)


(Rattus norvegicus (Rat))
BDBM104690
PNG
(US8569311, B-3)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1cnccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-3-7-20(22-13-26-9-10-27-22)21(11-16)24(30)29-14-18(5-4-17(29)2)15-31-23-8-6-19(25)12-28-23/h3,6-13,17-18H,4-5,14-15H2,1-2H3/t17-,18-/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.540n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.


US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM104690
PNG
(US8569311, B-3)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1cnccn1 |r|
Show InChI InChI=1S/C24H25FN4O2/c1-16-3-7-20(22-13-26-9-10-27-22)21(11-16)24(30)29-14-18(5-4-17(29)2)15-31-23-8-6-19(25)12-28-23/h3,6-13,17-18H,4-5,14-15H2,1-2H3/t17-,18-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
3.30n/an/an/an/an/an/an/an/a



Merch Sharp & Dohme Corp.

US Patent


Assay Description
Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.


US Patent US8569311 (2013)


BindingDB Entry DOI: 10.7270/Q2TT4PM6
More data for this
Ligand-Target Pair