BindingDB logo
myBDB logout

BDBM334770 US9732075, Example 4.128::[(2S,3S)-2-(4-Chloro-1H-benzoimidazol-2-yl)-3-methyl-pyrrolidin-1-yl]-[2-dimethylamino-5-(3,4-dimethyl-phenyl)-thiazol-4-yl]-methanone

SMILES: C[C@H]1CCN([C@@H]1c1nc2c(Cl)cccc2[nH]1)C(=O)c1nc(sc1-c1ccc(C)c(C)c1)N(C)C

InChI Key: InChIKey=MPGPDRPDYBLHHF-NYHFZMIOSA-N

Data: 2 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 2 hits for monomerid = 334770   
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))
BDBM334770
PNG
(US9732075, Example 4.128 | [(2S,3S)-2-(4-Chloro-1H...)
Show SMILES C[C@H]1CCN([C@@H]1c1nc2c(Cl)cccc2[nH]1)C(=O)c1nc(sc1-c1ccc(C)c(C)c1)N(C)C
Show InChI InChI=1S/C26H28ClN5OS/c1-14-9-10-17(13-16(14)3)23-21(30-26(34-23)31(4)5)25(33)32-12-11-15(2)22(32)24-28-19-8-6-7-18(27)20(19)29-24/h6-10,13,15,22H,11-12H2,1-5H3,(H,28,29)/t15-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 387n/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))
BDBM334770
PNG
(US9732075, Example 4.128 | [(2S,3S)-2-(4-Chloro-1H...)
Show SMILES C[C@H]1CCN([C@@H]1c1nc2c(Cl)cccc2[nH]1)C(=O)c1nc(sc1-c1ccc(C)c(C)c1)N(C)C
Show InChI InChI=1S/C26H28ClN5OS/c1-14-9-10-17(13-16(14)3)23-21(30-26(34-23)31(4)5)25(33)32-12-11-15(2)22(32)24-28-19-8-6-7-18(27)20(19)29-24/h6-10,13,15,22H,11-12H2,1-5H3,(H,28,29)/t15-,22-/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