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BDBM50034043 1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone::CHEMBL14376::ILOPERIDONE

SMILES: COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O

InChI Key: InChIKey=XMXHEBAFVSFQEX-UHFFFAOYSA-N

Data: 55 KI  12 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 = 50034043   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50510187
PNG
(CHEMBL4521605)
Show SMILES CN1CCOc2c1cnn1c(nnc21)-c1ccc2cccc(N3CCC(N)CC3)c2n1
Show InChI InChI=1S/C22H24N8O/c1-28-11-12-31-20-18(28)13-24-30-21(26-27-22(20)30)16-6-5-14-3-2-4-17(19(14)25-16)29-9-7-15(23)8-10-29/h2-6,13,15H,7-12,23H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.14E+3n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay


Eur J Med Chem 168: 87-109 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.022
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50510187
PNG
(CHEMBL4521605)
Show SMILES CN1CCOc2c1cnn1c(nnc21)-c1ccc2cccc(N3CCC(N)CC3)c2n1
Show InChI InChI=1S/C22H24N8O/c1-28-11-12-31-20-18(28)13-24-30-21(26-27-22(20)30)16-6-5-14-3-2-4-17(19(14)25-16)29-9-7-15(23)8-10-29/h2-6,13,15H,7-12,23H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 38n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay


Eur J Med Chem 168: 87-109 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.022
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50510187
PNG
(CHEMBL4521605)
Show SMILES CN1CCOc2c1cnn1c(nnc21)-c1ccc2cccc(N3CCC(N)CC3)c2n1
Show InChI InChI=1S/C22H24N8O/c1-28-11-12-31-20-18(28)13-24-30-21(26-27-22(20)30)16-6-5-14-3-2-4-17(19(14)25-16)29-9-7-15(23)8-10-29/h2-6,13,15H,7-12,23H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 5.31E+3n/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phosphorylation at Ser-112 residue incubated for 4 hrs by ELISA


Eur J Med Chem 168: 87-109 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.022
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50510187
PNG
(CHEMBL4521605)
Show SMILES CN1CCOc2c1cnn1c(nnc21)-c1ccc2cccc(N3CCC(N)CC3)c2n1
Show InChI InChI=1S/C22H24N8O/c1-28-11-12-31-20-18(28)13-24-30-21(26-27-22(20)30)16-6-5-14-3-2-4-17(19(14)25-16)29-9-7-15(23)8-10-29/h2-6,13,15H,7-12,23H2,1H3
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based as...


Eur J Med Chem 168: 87-109 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.022
More data for this
Ligand-Target Pair