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BDBM50344696 2'-(2-(benzo[d][1,3]dioxol-5-yl)pyrimidin-4-yl)-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one::2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one::CHEMBL1738702

SMILES: O=C1NCC2(CCNCC2)c2[nH]c(cc12)-c1ccnc(n1)-c1ccc2OCOc2c1

InChI Key: InChIKey=QSDGMDKMSSYMKU-UHFFFAOYSA-N

Data: 6 EC50

PDB links: 2 PDB IDs match this monomer.

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 6 hits for monomerid = 50344696   
Target
(Institution)
LigandTarget
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
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50344696
PNG
(2'-(2-(benzo[d][1,3]dioxol-5-yl)pyrimidin-4-yl)-5'...)
Show SMILES O=C1NCC2(CCNCC2)c2[nH]c(cc12)-c1ccnc(n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
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n/an/an/an/a 620n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured...


Bioorg Med Chem Lett 21: 3823-7 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50344696
PNG
(2'-(2-(benzo[d][1,3]dioxol-5-yl)pyrimidin-4-yl)-5'...)
Show SMILES O=C1NCC2(CCNCC2)c2[nH]c(cc12)-c1ccnc(n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
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n/an/an/an/a 4.30n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay


Bioorg Med Chem Lett 21: 3823-7 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50344696
PNG
(2'-(2-(benzo[d][1,3]dioxol-5-yl)pyrimidin-4-yl)-5'...)
Show SMILES O=C1NCC2(CCNCC2)c2[nH]c(cc12)-c1ccnc(n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
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n/an/an/an/a 4.30n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay


Bioorg Med Chem Lett 22: 613-8 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50344696
PNG
(2'-(2-(benzo[d][1,3]dioxol-5-yl)pyrimidin-4-yl)-5'...)
Show SMILES O=C1NCC2(CCNCC2)c2[nH]c(cc12)-c1ccnc(n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
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PubMed
n/an/an/an/a 620n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2 in human THP1 cells assessed as Hsp27 phosphorylation


Bioorg Med Chem Lett 21: 3818-22 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50344696
PNG
(2'-(2-(benzo[d][1,3]dioxol-5-yl)pyrimidin-4-yl)-5'...)
Show SMILES O=C1NCC2(CCNCC2)c2[nH]c(cc12)-c1ccnc(n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
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n/an/an/an/a 620n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 6...


Bioorg Med Chem Lett 22: 613-8 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50344696
PNG
(2'-(2-(benzo[d][1,3]dioxol-5-yl)pyrimidin-4-yl)-5'...)
Show SMILES O=C1NCC2(CCNCC2)c2[nH]c(cc12)-c1ccnc(n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
PDB
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n/an/an/an/a 4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2 pretreated for 30 mins before substrate addition measured after 2 hrs by IMAP assay


Bioorg Med Chem Lett 21: 3818-22 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)