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BDBM184039 US9150566, 77

InChI string: InChI=1S/C22H20ClN7O2/c23-17-4-5-20(21(14-17)30-26-8-9-27-30)22(31)28-10-11-32-15-19(28)13-16-2-1-3-18(12-16)29-24-6-7-25-29/h1-9,12,14,19H,10-11,13,15H2/t19-/m1/s1

SMILES: Clc1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1

InChI Key: InChIKey=ONVKTAGSXCPXIK-LJQANCHMSA-N

Data: 3 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 3 hits for monomerid = 184039   
Target
(Institution)
LigandTarget
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 1


(Homo sapiens (Human))
BDBM184039
PNG
(US9150566, 77)
Show SMILES Clc1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1
Show InChI InChI=1S/C22H20ClN7O2/c23-17-4-5-20(21(14-17)30-26-8-9-27-30)22(31)28-10-11-32-15-19(28)13-16-2-1-3-18(12-16)29-24-6-7-25-29/h1-9,12,14,19H,10-11,13,15H2/t19-/m1/s1
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PC cid
PC sid
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US Patent
n/an/a 1n/an/an/an/an/an/a



ACTELION 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 US9150566 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM184039
PNG
(US9150566, 77)
Show SMILES Clc1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1
Show InChI InChI=1S/C22H20ClN7O2/c23-17-4-5-20(21(14-17)30-26-8-9-27-30)22(31)28-10-11-32-15-19(28)13-16-2-1-3-18(12-16)29-24-6-7-25-29/h1-9,12,14,19H,10-11,13,15H2/t19-/m1/s1
PDB
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US Patent
n/an/a 1.60E+4n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
The CYP3A4 inhibition assay was performed using human liver microsomes and testosterone 6'-hydroxylation as a P450 isoform-specific marker. In a tota...


US Patent US9150566 (2015)

More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM184039
PNG
(US9150566, 77)
Show SMILES Clc1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(c1)-n1nccn1
Show InChI InChI=1S/C22H20ClN7O2/c23-17-4-5-20(21(14-17)30-26-8-9-27-30)22(31)28-10-11-32-15-19(28)13-16-2-1-3-18(12-16)29-24-6-7-25-29/h1-9,12,14,19H,10-11,13,15H2/t19-/m1/s1
PDB

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UniProtKB/TrEMBL

DrugBank
antibodypedia
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PC cid
PC sid
UniChem

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AffyNet 
US Patent
n/an/a 96n/an/an/an/an/an/a



ACTELION 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 US9150566 (2015)

More data for this
Ligand-Target Pair