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BDBM31018 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide::2-[(4,6-diamino-2-pyrimidinyl)thio]-N-(4-phenylbutan-2-yl)acetamide::2-[(4,6-diaminopyrimidin-2-yl)thio]-N-(1-methyl-3-phenyl-propyl)acetamide::2-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)ethanamide::MLS000254508::SMR000068242::cid_3000091

SMILES: CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1

InChI Key: InChIKey=RKDJUVNFVJUQJY-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 = 31018   
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


(Homo sapiens (Human))
BDBM31018
PNG
(2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylb...)
Show SMILES CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1
Show InChI InChI=1S/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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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))
BDBM31018
PNG
(2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylb...)
Show SMILES CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1
Show InChI InChI=1S/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21)
PDB

NCI pathway
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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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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))
BDBM31018
PNG
(2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylb...)
Show SMILES CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1
Show InChI InChI=1S/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
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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
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