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BDBM50352084 CHEMBL1824247

SMILES: C(COc1ccc(cc1)[C@H]1CC[C@@H](CC1)NCc1ccccc1)CN1CCCCC1

InChI Key: InChIKey=MYSZKGRXICYNIZ-YOCNBXQISA-N

Data: 2 KI  1 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 = 50352084   
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
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50352084
PNG
(CHEMBL1824247)
Show SMILES C(COc1ccc(cc1)[C@H]1CC[C@@H](CC1)NCc1ccccc1)CN1CCCCC1 |r,wU:12.16,wD:9.9,(-6.54,-1.94,;-5,-1.94,;-4.23,-.6,;-2.69,-.6,;-1.93,-1.95,;-.39,-1.96,;.39,-.63,;-.38,.71,;-1.92,.72,;1.93,-.63,;2.69,-1.98,;4.22,-1.99,;5,-.67,;4.24,.68,;2.7,.69,;6.54,-.67,;7.31,.66,;8.85,.66,;9.62,-.68,;11.16,-.68,;11.93,.65,;11.15,1.99,;9.62,1.98,;-7.31,-.6,;-8.85,-.6,;-9.62,-1.93,;-11.16,-1.93,;-11.93,-.6,;-11.16,.73,;-9.62,.73,)|
Show InChI InChI=1S/C27H38N2O/c1-3-8-23(9-4-1)22-28-26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-7-20-29-18-5-2-6-19-29/h1,3-4,8-9,12-13,16-17,24,26,28H,2,5-7,10-11,14-15,18-22H2/t24-,26-
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0.260n/an/an/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 60 mins


Bioorg Med Chem Lett 21: 5384-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.102
BindingDB Entry DOI: 10.7270/Q2DV1K7H
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50352084
PNG
(CHEMBL1824247)
Show SMILES C(COc1ccc(cc1)[C@H]1CC[C@@H](CC1)NCc1ccccc1)CN1CCCCC1 |r,wU:12.16,wD:9.9,(-6.54,-1.94,;-5,-1.94,;-4.23,-.6,;-2.69,-.6,;-1.93,-1.95,;-.39,-1.96,;.39,-.63,;-.38,.71,;-1.92,.72,;1.93,-.63,;2.69,-1.98,;4.22,-1.99,;5,-.67,;4.24,.68,;2.7,.69,;6.54,-.67,;7.31,.66,;8.85,.66,;9.62,-.68,;11.16,-.68,;11.93,.65,;11.15,1.99,;9.62,1.98,;-7.31,-.6,;-8.85,-.6,;-9.62,-1.93,;-11.16,-1.93,;-11.93,-.6,;-11.16,.73,;-9.62,.73,)|
Show InChI InChI=1S/C27H38N2O/c1-3-8-23(9-4-1)22-28-26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-7-20-29-18-5-2-6-19-29/h1,3-4,8-9,12-13,16-17,24,26,28H,2,5-7,10-11,14-15,18-22H2/t24-,26-
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2.10n/an/an/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodoproxyfan from mouse brain cortex histamine H3 receptor after 60 mins


Bioorg Med Chem Lett 21: 5384-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.102
BindingDB Entry DOI: 10.7270/Q2DV1K7H
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50352084
PNG
(CHEMBL1824247)
Show SMILES C(COc1ccc(cc1)[C@H]1CC[C@@H](CC1)NCc1ccccc1)CN1CCCCC1 |r,wU:12.16,wD:9.9,(-6.54,-1.94,;-5,-1.94,;-4.23,-.6,;-2.69,-.6,;-1.93,-1.95,;-.39,-1.96,;.39,-.63,;-.38,.71,;-1.92,.72,;1.93,-.63,;2.69,-1.98,;4.22,-1.99,;5,-.67,;4.24,.68,;2.7,.69,;6.54,-.67,;7.31,.66,;8.85,.66,;9.62,-.68,;11.16,-.68,;11.93,.65,;11.15,1.99,;9.62,1.98,;-7.31,-.6,;-8.85,-.6,;-9.62,-1.93,;-11.16,-1.93,;-11.93,-.6,;-11.16,.73,;-9.62,.73,)|
Show InChI InChI=1S/C27H38N2O/c1-3-8-23(9-4-1)22-28-26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-7-20-29-18-5-2-6-19-29/h1,3-4,8-9,12-13,16-17,24,26,28H,2,5-7,10-11,14-15,18-22H2/t24-,26-
PDB
MMDB

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n/an/a 1.00E+3n/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 5384-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.102
BindingDB Entry DOI: 10.7270/Q2DV1K7H
More data for this
Ligand-Target Pair