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BDBM50275825 CHEMBL470156::N-(2-amino-5-(1-methyl-1H-pyrazol-4-yl)phenyl)-6-(2,8-diazaspiro[4.5]decan-8-yl)nicotinamide

SMILES: Cn1cc(cn1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CCNC3)CC2)c1

InChI Key: InChIKey=XVCHNZHSYGQSJT-UHFFFAOYSA-N

Data: 1 KI  2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50275825   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50275825
PNG
(CHEMBL470156 | N-(2-amino-5-(1-methyl-1H-pyrazol-4...)
Show SMILES Cn1cc(cn1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CCNC3)CC2)c1
Show InChI InChI=1S/C24H29N7O/c1-30-15-19(14-28-30)17-2-4-20(25)21(12-17)29-23(32)18-3-5-22(27-13-18)31-10-7-24(8-11-31)6-9-26-16-24/h2-5,12-15,26H,6-11,16,25H2,1H3,(H,29,32)
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PC cid
PC sid
UniChem
Article
PubMed
1.93E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 18: 6104-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.052
BindingDB Entry DOI: 10.7270/Q23R0SQ2
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50275825
PNG
(CHEMBL470156 | N-(2-amino-5-(1-methyl-1H-pyrazol-4...)
Show SMILES Cn1cc(cn1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CCNC3)CC2)c1
Show InChI InChI=1S/C24H29N7O/c1-30-15-19(14-28-30)17-2-4-20(25)21(12-17)29-23(32)18-3-5-22(27-13-18)31-10-7-24(8-11-31)6-9-26-16-24/h2-5,12-15,26H,6-11,16,25H2,1H3,(H,29,32)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.34E+6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3 expressed in mammalian cells


Bioorg Med Chem Lett 18: 6104-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.052
BindingDB Entry DOI: 10.7270/Q23R0SQ2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275825
PNG
(CHEMBL470156 | N-(2-amino-5-(1-methyl-1H-pyrazol-4...)
Show SMILES Cn1cc(cn1)-c1ccc(N)c(NC(=O)c2ccc(nc2)N2CCC3(CCNC3)CC2)c1
Show InChI InChI=1S/C24H29N7O/c1-30-15-19(14-28-30)17-2-4-20(25)21(12-17)29-23(32)18-3-5-22(27-13-18)31-10-7-24(8-11-31)6-9-26-16-24/h2-5,12-15,26H,6-11,16,25H2,1H3,(H,29,32)
PDB
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NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in mammalian cells


Bioorg Med Chem Lett 18: 6104-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.052
BindingDB Entry DOI: 10.7270/Q23R0SQ2
More data for this
Ligand-Target Pair