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BDBM183961 US9150566, Ref. 3

SMILES: O=C(N1CCCC[C@H]1Cc1cccc(c1)-n1nccn1)c1ccccc1-n1nccn1

InChI Key: InChIKey=OBJHSZWESOSYIS-IBGZPJMESA-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 = 183961   
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 1


(Homo sapiens (Human))
BDBM183961
PNG
(US9150566, Ref. 3)
Show SMILES O=C(N1CCCC[C@H]1Cc1cccc(c1)-n1nccn1)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C23H23N7O/c31-23(21-9-1-2-10-22(21)30-26-13-14-27-30)28-15-4-3-7-19(28)16-18-6-5-8-20(17-18)29-24-11-12-25-29/h1-2,5-6,8-14,17,19H,3-4,7,15-16H2/t19-/m0/s1
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US Patent
n/an/a 1n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q2M32TJ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM183961
PNG
(US9150566, Ref. 3)
Show SMILES O=C(N1CCCC[C@H]1Cc1cccc(c1)-n1nccn1)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C23H23N7O/c31-23(21-9-1-2-10-22(21)30-26-13-14-27-30)28-15-4-3-7-19(28)16-18-6-5-8-20(17-18)29-24-11-12-25-29/h1-2,5-6,8-14,17,19H,3-4,7,15-16H2/t19-/m0/s1
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US Patent
n/an/a 6.10E+3n/an/an/an/a7.437



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)


BindingDB Entry DOI: 10.7270/Q2M32TJ3
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM183961
PNG
(US9150566, Ref. 3)
Show SMILES O=C(N1CCCC[C@H]1Cc1cccc(c1)-n1nccn1)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C23H23N7O/c31-23(21-9-1-2-10-22(21)30-26-13-14-27-30)28-15-4-3-7-19(28)16-18-6-5-8-20(17-18)29-24-11-12-25-29/h1-2,5-6,8-14,17,19H,3-4,7,15-16H2/t19-/m0/s1
PDB

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UniProtKB/TrEMBL

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antibodypedia
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PC sid
UniChem

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US Patent
n/an/a 12n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q2M32TJ3
More data for this
Ligand-Target Pair