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BDBM335358 US9732075, Example 7.22::[(S)-2-(5-Chloro-1,4-dimethyl-1H-benzoimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-(5-chloro-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-chloro-2-[1,2,3]triazol-2-yl-phenyl)-methanone (mixtures of isomers)

SMILES: Cc1c(Cl)ccc2n(C)c(nc12)[C@]1(C)CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1

InChI Key: InChIKey=PYTQJNRFZSSECU-QHCPKHFHSA-N

Data: 2 IC50

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

Found 2 hits for monomerid = 335358   
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))
BDBM335358
PNG
(US9732075, Example 7.22 | [(S)-2-(5-Chloro-1,4-dim...)
Show SMILES Cc1c(Cl)ccc2n(C)c(nc12)[C@]1(C)CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1
Show InChI InChI=1S/C23H22Cl2N6O/c1-14-17(25)6-8-19-20(14)28-22(29(19)3)23(2)9-4-12-30(23)21(32)16-13-15(24)5-7-18(16)31-26-10-11-27-31/h5-8,10-11,13H,4,9,12H2,1-3H3/t23-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4n/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))
BDBM335358
PNG
(US9732075, Example 7.22 | [(S)-2-(5-Chloro-1,4-dim...)
Show SMILES Cc1c(Cl)ccc2n(C)c(nc12)[C@]1(C)CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1
Show InChI InChI=1S/C23H22Cl2N6O/c1-14-17(25)6-8-19-20(14)28-22(29(19)3)23(2)9-4-12-30(23)21(32)16-13-15(24)5-7-18(16)31-26-10-11-27-31/h5-8,10-11,13H,4,9,12H2,1-3H3/t23-/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