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BDBM31010 4-[4-amino-6-(3,4-dimethylanilino)-1,3,5-triazin-2-yl]-3-oxobutanoic acid methyl ester::4-[4-amino-6-(3,4-dimethylanilino)-s-triazin-2-yl]-3-keto-butyric acid methyl ester::MLS000036338::SMR000057972::cid_661099::methyl 4-[4-amino-6-(3,4-dimethylanilino)-1,3,5-triazin-2-yl]-3-oxobutanoate::methyl 4-[4-azanyl-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl]-3-oxidanylidene-butanoate

SMILES: COC(=O)CC(=O)Cc1nc(N)nc(Nc2ccc(C)c(C)c2)n1

InChI Key: InChIKey=ODELWMUHUHJXGM-UHFFFAOYSA-N

Data: 3 EC50

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 3 hits for monomerid = 31010   
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM31010
PNG
(4-[4-amino-6-(3,4-dimethylanilino)-1,3,5-triazin-2...)
Show SMILES COC(=O)CC(=O)Cc1nc(N)nc(Nc2ccc(C)c(C)c2)n1
Show InChI InChI=1S/C16H19N5O3/c1-9-4-5-11(6-10(9)2)18-16-20-13(19-15(17)21-16)7-12(22)8-14(23)24-3/h4-6H,7-8H2,1-3H3,(H3,17,18,19,20,21)
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 5.00E+4n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2WW7G03
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM31010
PNG
(4-[4-amino-6-(3,4-dimethylanilino)-1,3,5-triazin-2...)
Show SMILES COC(=O)CC(=O)Cc1nc(N)nc(Nc2ccc(C)c(C)c2)n1
Show InChI InChI=1S/C16H19N5O3/c1-9-4-5-11(6-10(9)2)18-16-20-13(19-15(17)21-16)7-12(22)8-14(23)24-3/h4-6H,7-8H2,1-3H3,(H3,17,18,19,20,21)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>4.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
External Assay ID: S1P3_EC50_CS_5HT1e_Agonist Name: S1P3 Dose Response Assay Counterscreen for 5-Hydroxytryptamine(Serotonin) Receptor Subtype 1E ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PN941W
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM31010
PNG
(4-[4-amino-6-(3,4-dimethylanilino)-1,3,5-triazin-2...)
Show SMILES COC(=O)CC(=O)Cc1nc(N)nc(Nc2ccc(C)c(C)c2)n1
Show InChI InChI=1S/C16H19N5O3/c1-9-4-5-11(6-10(9)2)18-16-20-13(19-15(17)21-16)7-12(22)8-14(23)24-3/h4-6H,7-8H2,1-3H3,(H3,17,18,19,20,21)
Reactome pathway
KEGG

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 5.00E+4n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The CHO cell line was cultured in T-175 sq cm Corning flasks (part 431080) at 37 deg C and 95% RH. The HTS assay began by dispensing 10 microliters o...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2Q52MZM
More data for this
Ligand-Target Pair