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BDBM334611 US9732075, Example 3.33::[(2S,4R)-2-(6-Chloro-7-methyl-1H-benzoimidazol-2-yl)-4-methoxy-pyrrolidin-1-yl]-[2-dimethylamino-5-(3,4-dimethyl-phenyl)-thiazol-4-yl]-methanone

SMILES: CO[C@@H]1C[C@H](N(C1)C(=O)c1nc(sc1-c1ccc(C)c(C)c1)N(C)C)c1nc2ccc(Cl)c(C)c2[nH]1

InChI Key: InChIKey=BRMIJZHNESDJJS-NQIIRXRSSA-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 = 334611   
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))
BDBM334611
PNG
(US9732075, Example 3.33 | [(2S,4R)-2-(6-Chloro-7-m...)
Show SMILES CO[C@@H]1C[C@H](N(C1)C(=O)c1nc(sc1-c1ccc(C)c(C)c1)N(C)C)c1nc2ccc(Cl)c(C)c2[nH]1
Show InChI InChI=1S/C27H30ClN5O2S/c1-14-7-8-17(11-15(14)2)24-23(31-27(36-24)32(4)5)26(34)33-13-18(35-6)12-21(33)25-29-20-10-9-19(28)16(3)22(20)30-25/h7-11,18,21H,12-13H2,1-6H3,(H,29,30)/t18-,21+/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 10n/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))
BDBM334611
PNG
(US9732075, Example 3.33 | [(2S,4R)-2-(6-Chloro-7-m...)
Show SMILES CO[C@@H]1C[C@H](N(C1)C(=O)c1nc(sc1-c1ccc(C)c(C)c1)N(C)C)c1nc2ccc(Cl)c(C)c2[nH]1
Show InChI InChI=1S/C27H30ClN5O2S/c1-14-7-8-17(11-15(14)2)24-23(31-27(36-24)32(4)5)26(34)33-13-18(35-6)12-21(33)25-29-20-10-9-19(28)16(3)22(20)30-25/h7-11,18,21H,12-13H2,1-6H3,(H,29,30)/t18-,21+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/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