Home
Info
Download
About us
Email us
Contribute data
Web Services
Beta Site
myBDB
logout
Search and Browse
Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
Compound Mol. Wt.
Chemical Structure
Pathways
Source Organism
Number of Compounds
Monomer List in csv
Het List in SDF
Compound
FDA Drugs
Important Compounds
Chemical Structure
Name
SMILES
Number of Data
/
Targets
Special tools
3D Structure Series
Find My Compound's Targets
Find Compounds for My Targets
Do Virtual Screening
SCOP
Citation
Author
Journal/Citation
Institution
PubMed
PubChem BioAssay
US Patent
Special Data Sets
D3R
Host Guest Systems
Prot-Lig Validation Sets
Other Databases
PDB
85%
100%
Seq ID
UniProtKB/Swiss-Prot
UniProtKB/TrEMBL
PubMed
Download
All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
Sent Comments
PubMed code
26542964
Compile data set for download or QSAR
Found
15
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
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499777
(CHEMBL3740883)
Show SMILES
O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2c(ccc3ccccc23)oc1=O
Show InChI
InChI=1S/C26H15N3O3S/c30-14-18-13-29(28-24(18)17-7-2-1-3-8-17)26-27-22(15-33-26)21-12-20-19-9-5-4-6-16(19)10-11-23(20)32-25(21)31/h1-15H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
0.0570
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499784
(CHEMBL3740902)
Show SMILES
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
Show InChI
InChI=1S/C23H14BrN3O3S/c1-13-2-4-14(5-3-13)21-16(11-28)10-27(26-21)23-25-19(12-31-23)18-9-15-8-17(24)6-7-20(15)30-22(18)29/h2-12H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
1.5
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499772
(CHEMBL3741757)
Show SMILES
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)cc(Br)c2oc1=O
Show InChI
InChI=1S/C23H13Br2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
1.70
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499773
(CHEMBL3739596)
Show SMILES
COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(C)cc3)c(=O)oc12
Show InChI
InChI=1S/C24H17N3O4S/c1-14-6-8-15(9-7-14)21-17(12-28)11-27(26-21)24-25-19(13-32-24)18-10-16-4-3-5-20(30-2)22(16)31-23(18)29/h3-13H,1-2H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
1.90
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499774
(CHEMBL3742383)
Show SMILES
Clc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI
InChI=1S/C22H12ClN3O3S/c23-16-6-7-19-14(8-16)9-17(21(28)29-19)18-12-30-22(24-18)26-10-15(11-27)20(25-26)13-4-2-1-3-5-13/h1-12H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
2.60
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499783
(CHEMBL3742224)
Show SMILES
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
Show InChI
InChI=1S/C23H13Cl2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
2.60
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499782
(CHEMBL3741819)
Show SMILES
Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
Show InChI
InChI=1S/C22H10Cl3N3O3S/c23-14-3-1-11(2-4-14)19-13(9-29)8-28(27-19)22-26-18(10-32-22)16-6-12-5-15(24)7-17(25)20(12)31-21(16)30/h1-10H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
2.70
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499775
(CHEMBL3740871)
Show SMILES
Clc1cc(Cl)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI
InChI=1S/C22H11Cl2N3O3S/c23-15-6-13-7-16(21(29)30-20(13)17(24)8-15)18-11-31-22(25-18)27-9-14(10-28)19(26-27)12-4-2-1-3-5-12/h1-11H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
3.10
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499780
(CHEMBL3740860)
Show SMILES
COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(Cl)cc3)c(=O)oc12
Show InChI
InChI=1S/C23H14ClN3O4S/c1-30-19-4-2-3-14-9-17(22(29)31-21(14)19)18-12-32-23(25-18)27-10-15(11-28)20(26-27)13-5-7-16(24)8-6-13/h2-12H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
3.30
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499776
(CHEMBL3740335)
Show SMILES
Brc1cc(Br)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI
InChI=1S/C22H11Br2N3O3S/c23-15-6-13-7-16(21(29)30-20(13)17(24)8-15)18-11-31-22(25-18)27-9-14(10-28)19(26-27)12-4-2-1-3-5-12/h1-11H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
3.40
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499781
(CHEMBL3742302)
Show SMILES
Brc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI
InChI=1S/C22H12BrN3O3S/c23-16-6-7-19-14(8-16)9-17(21(28)29-19)18-12-30-22(24-18)26-10-15(11-27)20(25-26)13-4-2-1-3-5-13/h1-12H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
6
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499786
(CHEMBL3740529)
Show SMILES
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI
InChI=1S/C23H15N3O3S/c1-14-6-8-15(9-7-14)21-17(12-27)11-26(25-21)23-24-19(13-30-23)18-10-16-4-2-3-5-20(16)29-22(18)28/h2-13H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
11
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499785
(CHEMBL3739579)
Show SMILES
O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI
InChI=1S/C22H13N3O3S/c26-12-16-11-25(24-20(16)14-6-2-1-3-7-14)22-23-18(13-29-22)17-10-15-8-4-5-9-19(15)28-21(17)27/h1-13H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
13
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499779
(CHEMBL3739672)
Show SMILES
Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
Show InChI
InChI=1S/C22H11BrClN3O3S/c23-15-3-6-19-13(7-15)8-17(21(29)30-19)18-11-31-22(25-18)27-9-14(10-28)20(26-27)12-1-4-16(24)5-2-12/h1-11H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
13
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50499778
(CHEMBL3740695)
Show SMILES
Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)ccc2oc1=O
Show InChI
InChI=1S/C22H11Cl2N3O3S/c23-15-3-1-12(2-4-15)20-14(10-28)9-27(26-20)22-25-18(11-31-22)17-8-13-7-16(24)5-6-19(13)30-21(17)29/h1-11H
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
17
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
National Institute of Technology
Curated by
ChEMBL
Assay Description
Inhibition of human microsomal CYP2A6
Bioorg Med Chem Lett
25:
5797
-
803
(2015)
Article DOI:
10.1016/j.bmcl.2015.10.042
BindingDB Entry DOI:
10.7270/Q2J67KXF
More data for this
Ligand-Target Pair
*
indicates data uncertainty>20%
Search and Browse
Download
Enter Data
