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BDBM335359 US9732075, Example 7.23::[(S)-2-(5-Chloro-1,4-dimethyl-1H-benzoimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-(5-methoxy-2-[1,2,3]triazol-2-yl-phenyl)-methanone and/or [(S)-2-(3-Chloro-1,2-dimethyl-1H-benzoimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-(5-methoxy-2-[1,2,3]triazol-2-yl-phenyl)-methanone (mixtures of isomers)

SMILES: COc1ccc(c(c1)C(=O)N1CCC[C@@]1(C)c1nc2c(C)c(Cl)ccc2n1C)-n1nccn1

InChI Key: InChIKey=SABPYUNGMHYDLK-DEOSSOPVSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 335359   
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


(Homo sapiens (Human))
BDBM335359
PNG
(US9732075, Example 7.23 | [(S)-2-(5-Chloro-1,4-dim...)
Show SMILES COc1ccc(c(c1)C(=O)N1CCC[C@@]1(C)c1nc2c(C)c(Cl)ccc2n1C)-n1nccn1
Show InChI InChI=1S/C24H25ClN6O2/c1-15-18(25)7-9-20-21(15)28-23(29(20)3)24(2)10-5-13-30(24)22(32)17-14-16(33-4)6-8-19(17)31-26-11-12-27-31/h6-9,11-12,14H,5,10,13H2,1-4H3/t24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



IDORSIA 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 US9732075 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM335359
PNG
(US9732075, Example 7.23 | [(S)-2-(5-Chloro-1,4-dim...)
Show SMILES COc1ccc(c(c1)C(=O)N1CCC[C@@]1(C)c1nc2c(C)c(Cl)ccc2n1C)-n1nccn1
Show InChI InChI=1S/C24H25ClN6O2/c1-15-18(25)7-9-20-21(15)28-23(29(20)3)24(2)10-5-13-30(24)22(32)17-14-16(33-4)6-8-19(17)31-26-11-12-27-31/h6-9,11-12,14H,5,10,13H2,1-4H3/t24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



IDORSIA 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 US9732075 (2017)

More data for this
Ligand-Target Pair