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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
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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
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All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
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Targets Binding with 5089 Compounds
Target Name
Commercially
Available
Compounds
Protein/Small Molecule
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UniProtKB/
Swiss-Prot/TrEMBL
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Ki
IC50
Kd
EC50
k
off
k
on
other
ITC
SDF
TSV
1
Albendazole monooxygenase
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
2
Albendazole sulfoxidase
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
3
CYP3A4
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
4
CYPIIIA3
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
5
CYPIIIA4
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
6
Cytochrome P450 3A3
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
7
Cytochrome P450 3A4
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
8
Cytochrome P450 3A4 (CYP3A4)
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
9
Cytochrome P450 HLp
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
10
Nifedipine oxidase
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
11
Quinine 3-monooxygenase
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
12
Taurochenodeoxycholate 6-alpha-hydroxylase
503
178
5997
14
12
0
0
0
0
0
979
5
2D
3D
TSV
Sub total
6036
2136
71964
168
144
0
0
0
0
0
Total
74412