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BDBM50183805 1-((3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-1-(4-(methylsulfonyl)phenyl)-3-phenylurea::CHEMBL380321

SMILES: CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1

InChI Key: InChIKey=XOGGQRYYRPKZIC-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50183805   
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
Phosphodiesterase 4D (PDE4D)


(Homo sapiens (Human))
BDBM50183805
PNG
(1-((3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39)
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Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4D


Bioorg Med Chem Lett 16: 2608-12 (2006)

More data for this
Ligand-Target Pair
cAMP-Specific 3',5'-cyclic phosphodiesterase 4B (PDE4B1)


(Homo sapiens (Human))
BDBM50183805
PNG
(1-((3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39)
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PC sid
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Article
PubMed
n/an/a 0.0300n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4B


Bioorg Med Chem Lett 16: 2608-12 (2006)

More data for this
Ligand-Target Pair
cAMP-Specific 3',5'-cyclic phosphodiesterase 4B (PDE4B1)


(Homo sapiens (Human))
BDBM50183805
PNG
(1-((3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39)
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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood


Bioorg Med Chem Lett 16: 2608-12 (2006)

More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens)
BDBM50183805
PNG
(1-((3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39)
PDB
MMDB

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PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4C


Bioorg Med Chem Lett 16: 2608-12 (2006)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (human))
BDBM50183805
PNG
(1-((3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4A


Bioorg Med Chem Lett 16: 2608-12 (2006)

More data for this
Ligand-Target Pair