BDBM14831 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chlorophenyl)urea::3-(4-chlorophenyl)-1-(2-methyl-5-tert-butyl-pyrazol-3-yl)urea::CHEMBL87277::Dopamine D2 receptor and serotonin 2a receptor::diaryl urea compound 2::diaryl urea inhibitor 1

SMILES Cn1nc(cc1NC(=O)Nc1ccc(Cl)cc1)C(C)(C)C

InChI Key InChIKey=FWIJKWMXNHRSRO-UHFFFAOYSA-N

Data  3 IC50  4 Kd  1 Koff  2 Kon  1 ITC

PDB links: 4 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 14831   

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataKd:  1.16E+3nMpH: 7.0 T: 23°CAssay Description:The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataKd:  1.16E+3nMpH: 7.0 T: 23°CAssay Description:The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataKoff:  1.18E+5s-1Assay Description:Binding affinity for Mitogen-activated protein kinase p38 alphaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataKon:  0.140M-1s-1 Koff:  1.18E+5s-1Assay Description:Binding affinity for Mitogen-activated protein kinase p38 alphaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataIC50:  794nMAssay Description:Inhibition of p38alpha (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataIC50:  2.10E+4nMAssay Description:Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataIC50:  1.68E+4nMAssay Description:Displacemnt of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureid...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataKd:  1.16E+3nMAssay Description:Inhibition of p38alpha kinaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

TargetMitogen-activated protein kinase 14(Human)
Boehringer Ingelheim Pharmaceuticals

LigandPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Affinity DataKd:  1.19E+3nMAssay Description:Binding affinity for Mitogen-activated protein kinase p38 alphaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank
MMDB
PDB3D3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 14831   

CellPNGBDBM14831(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Boehringer Ingelheim Pharmaceuticals

ITC DataΔH°: -5.59kcal/mole logk: 8.68E+5
pH: 7.0 T: 25.00°C