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2 similar compounds to monomer 50213877

Compile data set for download or QSAR
Wt: 483.4
BDBM50304937
Wt: 508.4
BDBM50213829

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50304937,50213829   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50213829
PNG
(CHEMBL544892)
Show SMILES Cl.Cl.CCN(CC)c1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
Show InChI InChI=1S/C24H33N7O.2ClH/c1-4-30(5-2)24-27-28-29-31(24)20-13-14-22(32-3)19(16-20)17-26-21-12-9-15-25-23(21)18-10-7-6-8-11-18;;/h6-8,10-11,13-14,16,21,23,25-26H,4-5,9,12,15,17H2,1-3H3;2*1H/t21-,23-;;/m0../s1
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells


Citation and Details
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50304937
PNG
(CHEMBL591796 | N-phenethyl-6-(4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H24F3N5O2/c26-25(27,28)20-9-5-4-8-19(20)24(35)33-16-14-32(15-17-33)22-11-10-21(30-31-22)23(34)29-13-12-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,29,34)
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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Scd1 in human HEK-293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 ...


Bioorg Med Chem Lett 20: 341-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.101
BindingDB Entry DOI: 10.7270/Q23X86R7
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))
BDBM50304937
PNG
(CHEMBL591796 | N-phenethyl-6-(4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H24F3N5O2/c26-25(27,28)20-9-5-4-8-19(20)24(35)33-16-14-32(15-17-33)22-11-10-21(30-31-22)23(34)29-13-12-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,29,34)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...


J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50304937
PNG
(CHEMBL591796 | N-phenethyl-6-(4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H24F3N5O2/c26-25(27,28)20-9-5-4-8-19(20)24(35)33-16-14-32(15-17-33)22-11-10-21(30-31-22)23(34)29-13-12-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,29,34)
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n/an/a 18n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs


J Med Chem 56: 568-83 (2013)


Article DOI: 10.1021/jm301661h
BindingDB Entry DOI: 10.7270/Q25Q4XDG
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50304937
PNG
(CHEMBL591796 | N-phenethyl-6-(4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H24F3N5O2/c26-25(27,28)20-9-5-4-8-19(20)24(35)33-16-14-32(15-17-33)22-11-10-21(30-31-22)23(34)29-13-12-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,29,34)
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n/an/a 6n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins


Bioorg Med Chem Lett 20: 341-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.101
BindingDB Entry DOI: 10.7270/Q23X86R7
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50304937
PNG
(CHEMBL591796 | N-phenethyl-6-(4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H24F3N5O2/c26-25(27,28)20-9-5-4-8-19(20)24(35)33-16-14-32(15-17-33)22-11-10-21(30-31-22)23(34)29-13-12-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,29,34)
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PubMed
n/an/a 18n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water af...


J Med Chem 56: 568-83 (2013)


Article DOI: 10.1021/jm301661h
BindingDB Entry DOI: 10.7270/Q25Q4XDG
More data for this
Ligand-Target Pair