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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
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
14703393
Compile data set for download or QSAR
Found
52
hits of Isothermal Titration Calorimetry Data.
Cell (A)
Syringe (B)
Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log K
pH
Temp
°C
BDBM36271
BDBM36265
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-29.3
-10.3
-18.9
5.13
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM36265
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-28.7
-11.8
-16.9
5.03
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM36266
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-28.4
-6.26
-22.1
4.97
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36272
BDBM36266
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-28.3
-5.90
-22.4
4.96
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36271
BDBM36266
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-28.3
-5.72
-22.5
4.95
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM36265
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-28.2
-4.23
-24.0
4.94
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36272
BDBM36265
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-28.1
-3.85
-24.3
4.92
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36271
BDBM36263
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-26.8
-15.9
-10.9
4.70
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM36266
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-26.8
-3.76
-23
4.70
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM36266
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-26.6
-4.03
-22.6
4.66
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM36265
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-26.3
-6.11
-20.2
4.61
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM36265
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-26.0
-6.62
-19.3
4.55
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM36263
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-25.9
-15.4
-10.4
4.53
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM36266
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-25.7
-6.77
-19.0
4.51
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM36263
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-24.9
-11.1
-13.8
4.36
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM36266
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
KEGG
PC cid
PC sid
-24.5
-1.34
-23.2
4.30
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM36265
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
KEGG
PC cid
PC sid
-24.4
-3.52
-20.9
4.27
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36272
BDBM36263
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-24.4
-10.9
-13.5
4.27
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM36194
PC cid
PC sid
PC cid
PC sid
-24.0
-10.9
-13.1
4.21
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36271
BDBM36194
PC cid
PC sid
PC cid
PC sid
-24.0
-10.4
-13.6
4.20
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36272
BDBM36264
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-23.8
-7.87
-15.9
4.16
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM36263
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-23.6
-11.0
-12.6
4.14
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36271
BDBM36264
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-23.4
-9.21
-14.2
4.09
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM36263
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-23.4
-10.2
-13.2
4.09
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM36264
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-23.2
-10.8
-12.4
4.06
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM36264
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-23.0
-7.54
-15.4
4.03
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM36194
PC cid
PC sid
PC cid
PC sid
-22.8
-9.72
-13.1
4.00
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM36264
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-22.5
-4.53
-18.0
3.94
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM36263
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-22.4
-8.53
-13.8
3.92
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36271
BDBM36178
PC cid
PC sid
PC cid
PC sid
-22.3
-11.7
-10.6
3.90
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM36178
PC cid
PC sid
PC cid
PC sid
-22.1
-12.8
-9.29
3.87
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM36194
PC cid
PC sid
PC cid
PC sid
-21.9
-8.32
-13.5
3.83
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM36194
PC cid
PC sid
PC cid
PC sid
-21.9
-11.1
-10.7
3.83
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM36264
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-21.5
-7.25
-14.2
3.76
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM36178
PC cid
PC sid
PC cid
PC sid
-21.1
-11.2
-9.92
3.70
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM36264
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-21.1
2.74
-23.8
3.70
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM36194
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-20.8
-5.10
-15.7
3.65
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM36178
PC cid
PC sid
PC cid
PC sid
-20.3
-9.84
-10.4
3.55
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM36178
PC cid
PC sid
PC cid
PC sid
-20.2
-12.7
-7.52
3.54
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM36178
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-19.2
-7.63
-11.6
3.37
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM5
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-18.4
-14.9
-3.44
3.21
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM5
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-18.1
-14.6
-3.44
3.16
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36271
BDBM5
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-17.7
-11.9
-5.82
3.10
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM5
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-17.1
-15.1
-2.01
2.98
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM5
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-16.7
-10.6
-6.08
2.92
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36269
BDBM36176
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-16.4
-15.3
-1.04
2.92
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM5
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-16.3
-10.2
-6.08
2.85
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36271
BDBM36176
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-15.9
-14.0
-1.93
2.80
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36268
BDBM36176
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-15.9
-15.8
-0.150
2.79
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36270
BDBM36176
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-14.8
-12.9
-2
2.56
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM36267
BDBM36176
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-14.8
-13.3
-1.53
2.59
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
BDBM11
BDBM36176
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-12.7
-8.80
-3.90
2.23
7.20
25
Nankai University
J Org Chem
69:
173
-
80
(2004)
Reorder this table by
ΔH°
Reorder this table by
-TΔS°
Change energy units to:
kcal/mole
*
indicates data uncertainty>20%