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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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85%
100%
Seq ID
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
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PubMed code
16971122
Compile data set for download or QSAR
Found
4
hits of Enzyme Inhibition Constant Data
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human))
BDBM50194925
(CHEMBL376324 | methyl 3-(4-fluorophenyl)-1-methyl-...)
Show SMILES
COC(=O)c1c(c(c(N2CCNCC2)n1C)-c1ccncc1)-c1ccc(F)cc1
Show InChI
InChI=1S/C22H23FN4O2/c1-26-20(22(28)29-2)18(15-3-5-17(23)6-4-15)19(16-7-9-24-10-8-16)21(26)27-13-11-25-12-14-27/h3-10,25H,11-14H2,1-2H3
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
275
n/a
n/a
n/a
n/a
n/a
n/a
Johnson and Johnson Pharmaceutical Research and Development
Curated by
ChEMBL
Assay Description
Inhibition of 5HT3 receptor
Bioorg Med Chem Lett
16:
6102
-
6
(2006)
Article DOI:
10.1016/j.bmcl.2006.08.101
BindingDB Entry DOI:
10.7270/Q24Q7TMR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50194934
(5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-me...)
Show SMILES
CC(=O)N1CCN(CC1)c1c(c(c(C#N)n1C)-c1ccc(F)cc1)-c1ccncc1
Show InChI
InChI=1S/C23H22FN5O/c1-16(30)28-11-13-29(14-12-28)23-22(18-7-9-26-10-8-18)21(20(15-25)27(23)2)17-3-5-19(24)6-4-17/h3-10H,11-14H2,1-2H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
4.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
Johnson and Johnson Pharmaceutical Research and Development
Curated by
ChEMBL
Assay Description
Inhibition of CYP2C9
Bioorg Med Chem Lett
16:
6102
-
6
(2006)
Article DOI:
10.1016/j.bmcl.2006.08.101
BindingDB Entry DOI:
10.7270/Q24Q7TMR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19
(Homo sapiens (Human))
BDBM50194934
(5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-me...)
Show SMILES
CC(=O)N1CCN(CC1)c1c(c(c(C#N)n1C)-c1ccc(F)cc1)-c1ccncc1
Show InChI
InChI=1S/C23H22FN5O/c1-16(30)28-11-13-29(14-12-28)23-22(18-7-9-26-10-8-18)21(20(15-25)27(23)2)17-3-5-19(24)6-4-17/h3-10H,11-14H2,1-2H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
8.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
Johnson and Johnson Pharmaceutical Research and Development
Curated by
ChEMBL
Assay Description
Inhibition of CYP2C19
Bioorg Med Chem Lett
16:
6102
-
6
(2006)
Article DOI:
10.1016/j.bmcl.2006.08.101
BindingDB Entry DOI:
10.7270/Q24Q7TMR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14
(Homo sapiens (Human))
BDBM50194934
(5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-me...)
Show SMILES
CC(=O)N1CCN(CC1)c1c(c(c(C#N)n1C)-c1ccc(F)cc1)-c1ccncc1
Show InChI
InChI=1S/C23H22FN5O/c1-16(30)28-11-13-29(14-12-28)23-22(18-7-9-26-10-8-18)21(20(15-25)27(23)2)17-3-5-19(24)6-4-17/h3-10H,11-14H2,1-2H3
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
n/a
100
n/a
n/a
n/a
n/a
n/a
Johnson and Johnson Pharmaceutical Research and Development
Curated by
ChEMBL
Assay Description
Binding affinity to p38alpha
Bioorg Med Chem Lett
16:
6102
-
6
(2006)
Article DOI:
10.1016/j.bmcl.2006.08.101
BindingDB Entry DOI:
10.7270/Q24Q7TMR
More data for this
Ligand-Target Pair
*
indicates data uncertainty>20%
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