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SMILES: [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cc(Cl)ccc1-n1nccn1

InChI Key: InChIKey=GEMAIVSIEYUQIM-IYBDPMFKSA-N

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 3 hits for monomerid = 50092811   
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


(Rattus norvegicus (Rat))
BDBM50092811
PNG
(CHEMBL3586442)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cc(Cl)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C21H22ClN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-8-17(22)3-4-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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PC cid
PC sid
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Article
PubMed
51n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to rat OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50092811
PNG
(CHEMBL3586442)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cc(Cl)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C21H22ClN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-8-17(22)3-4-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
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Article
PubMed
77n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX2 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50092811
PNG
(CHEMBL3586442)
Show SMILES [H][C@@]12CN(C[C@]1([H])CN(C2)c1nc(C)cc(C)n1)C(=O)c1cc(Cl)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C21H22ClN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-8-17(22)3-4-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
PDB

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Article
PubMed
4.63E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human OX1 receptor


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair