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BDBM50117632 CHEMBL3613609

SMILES: CN(C)CC1(CCN(CC1)c1ncnc2[nH]cc(C)c12)C(=O)Nc1cccc(c1)C(=O)OCC#C

InChI Key: InChIKey=HFBCKXXEXNDPEJ-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50117632   
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
cAMP-dependent protein kinase (PKA)


(Homo sapiens-Homo sapiens (human))
BDBM50117632
PNG
(CHEMBL3613609)
Show SMILES CN(C)CC1(CCN(CC1)c1ncnc2[nH]cc(C)c12)C(=O)Nc1cccc(c1)C(=O)OCC#C
Show InChI InChI=1S/C26H30N6O3/c1-5-13-35-24(33)19-7-6-8-20(14-19)30-25(34)26(16-31(3)4)9-11-32(12-10-26)23-21-18(2)15-27-22(21)28-17-29-23/h1,6-8,14-15,17H,9-13,16H2,2-4H3,(H,30,34)(H,27,28,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Amakem Therapeutics N.V.

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 (unknown origin) by radiometric assay


Bioorg Med Chem Lett 25: 4005-10 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.009
BindingDB Entry DOI: 10.7270/Q2T72K7D
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50117632
PNG
(CHEMBL3613609)
Show SMILES CN(C)CC1(CCN(CC1)c1ncnc2[nH]cc(C)c12)C(=O)Nc1cccc(c1)C(=O)OCC#C
Show InChI InChI=1S/C26H30N6O3/c1-5-13-35-24(33)19-7-6-8-20(14-19)30-25(34)26(16-31(3)4)9-11-32(12-10-26)23-21-18(2)15-27-22(21)28-17-29-23/h1,6-8,14-15,17H,9-13,16H2,2-4H3,(H,30,34)(H,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Amakem Therapeutics N.V.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) by radiometric assay


Bioorg Med Chem Lett 25: 4005-10 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.009
BindingDB Entry DOI: 10.7270/Q2T72K7D
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens)
BDBM50117632
PNG
(CHEMBL3613609)
Show SMILES CN(C)CC1(CCN(CC1)c1ncnc2[nH]cc(C)c12)C(=O)Nc1cccc(c1)C(=O)OCC#C
Show InChI InChI=1S/C26H30N6O3/c1-5-13-35-24(33)19-7-6-8-20(14-19)30-25(34)26(16-31(3)4)9-11-32(12-10-26)23-21-18(2)15-27-22(21)28-17-29-23/h1,6-8,14-15,17H,9-13,16H2,2-4H3,(H,30,34)(H,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1n/an/an/an/an/an/a



Amakem Therapeutics N.V.

Curated by ChEMBL


Assay Description
Inhibition of LIMK2 (unknown origin) by radiometric assay


Bioorg Med Chem Lett 25: 4005-10 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.009
BindingDB Entry DOI: 10.7270/Q2T72K7D
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50117632
PNG
(CHEMBL3613609)
Show SMILES CN(C)CC1(CCN(CC1)c1ncnc2[nH]cc(C)c12)C(=O)Nc1cccc(c1)C(=O)OCC#C
Show InChI InChI=1S/C26H30N6O3/c1-5-13-35-24(33)19-7-6-8-20(14-19)30-25(34)26(16-31(3)4)9-11-32(12-10-26)23-21-18(2)15-27-22(21)28-17-29-23/h1,6-8,14-15,17H,9-13,16H2,2-4H3,(H,30,34)(H,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.60n/an/an/an/an/an/a



Amakem Therapeutics N.V.

Curated by ChEMBL


Assay Description
Inhibition of PKA (unknown origin) by radiometric assay


Bioorg Med Chem Lett 25: 4005-10 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.009
BindingDB Entry DOI: 10.7270/Q2T72K7D
More data for this
Ligand-Target Pair