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BDBM50266122 CHEMBL4070789

SMILES: CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1

InChI Key: InChIKey=LKPKDKDBZLBUIC-MUUNZHRXSA-N

Data: 1 KI  7 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 8 hits for monomerid = 50266122   
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
15-hydroxyprostaglandin dehydrogenase [NAD+]


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NA...


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
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UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
15-hydroxyprostaglandin dehydrogenase [NAD+]


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NA...


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Adenosine receptor A1/Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
Reactome pathway

UniProtKB/SwissProt

antibodypedia
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n/an/a 900n/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor by cAMP assay


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 60: 3979-4001 (2017)


BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair