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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
24599514
Compile data set for download or QSAR
Found
23
hits of Isothermal Titration Calorimetry Data.
Cell (A)
Syringe (B)
Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log K
pH
Temp
°C
BDBM36281
BDBM197300
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
KEGG
PC cid
PC sid
-14.1
n/a
n/a
n/a
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197299
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-13.3
n/a
n/a
n/a
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197296
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-12.6
n/a
n/a
8.26
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197295
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-11.8
n/a
n/a
8.66
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197301
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-11.6
n/a
n/a
8.49
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197298
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-11.1
n/a
n/a
8.11
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197294
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
PDB
-10.1
n/a
n/a
7.38
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197288
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-9.79
n/a
n/a
7.23
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197289
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-9.55
n/a
n/a
7.04
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197292
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-8.60
n/a
n/a
6.26
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197291
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-8.36
n/a
n/a
6.18
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197297
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-7.88
n/a
n/a
5.76
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197293
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-7.88
n/a
n/a
5.81
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM197306
PC cid
PC sid
PC cid
PC sid
-7.64
n/a
n/a
5.58
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM50405318
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-6.71
n/a
n/a
4.93
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM36281
BDBM197290
CHEBI
MMDB
PC cid
PC sid
PDB
PC cid
PC sid
-6.69
n/a
n/a
4.85
7.40
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM197308
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-6.62
n/a
n/a
4.85
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM197304
PC cid
PC sid
CHEBI
PC cid
PC sid
PDB
-6.28
n/a
n/a
4.60
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM197303
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
PDB
-5.97
n/a
n/a
4.30
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM197305
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
PDB
-5.49
n/a
n/a
4.11
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM50405324
PC cid
PC sid
CHEBI
MMDB
PC cid
PC sid
PDB
-5.25
n/a
n/a
3.85
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM197302
PC cid
PC sid
CHEBI
DrugBank
KEGG
PC cid
PC sid
PDB
-3.73
n/a
n/a
2.73
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
BDBM197287
BDBM197307
PC cid
PC sid
PC cid
PC sid
PDB
-3.73
n/a
n/a
2.73
9.20
24.9
University of California San Diego
J Comput Aided Mol Des
28:
305
-
17
(2014)
Reorder this table by
ΔH°
Reorder this table by
-TΔS°
Change energy units to:
kJ/mole
*
indicates data uncertainty>20%
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