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BDBM50445557 CHEMBL3102998

SMILES: Cc1cc(c(C)n1-c1cccc(c1)C(F)(F)F)-c1nnc2CCCCCn12

InChI Key: InChIKey=PPPSKWGJGYDJPC-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50445557   
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
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445557
PNG
(CHEMBL3102998)
Show SMILES Cc1cc(c(C)n1-c1cccc(c1)C(F)(F)F)-c1nnc2CCCCCn12
Show InChI InChI=1S/C20H21F3N4/c1-13-11-17(19-25-24-18-9-4-3-5-10-26(18)19)14(2)27(13)16-8-6-7-15(12-16)20(21,22)23/h6-8,11-12H,3-5,9-10H2,1-2H3
PDB
MMDB

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DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.52E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Bioorg Med Chem Lett 24: 630-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.081
BindingDB Entry DOI: 10.7270/Q28G8N6H
More data for this
Ligand-Target Pair
15-hydroxyprostaglandin dehydrogenase [NAD+]


(Homo sapiens (Human))
BDBM50445557
PNG
(CHEMBL3102998)
Show SMILES Cc1cc(c(C)n1-c1cccc(c1)C(F)(F)F)-c1nnc2CCCCCn12
Show InChI InChI=1S/C20H21F3N4/c1-13-11-17(19-25-24-18-9-4-3-5-10-26(18)19)14(2)27(13)16-8-6-7-15(12-16)20(21,22)23/h6-8,11-12H,3-5,9-10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 48n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 630-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.081
BindingDB Entry DOI: 10.7270/Q28G8N6H
More data for this
Ligand-Target Pair