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
null
SMILES:
Cn1cc(Nc2nccc(n2)-c2ccc3[C@@H](CCCCc3c2)NC(=O)c2cn(nn2)C(C)(C)C)cn1
InChI Key:
Find this compound or compounds like it in BindingDB or PDB:
Substructure
Similarity at least:
must be >=0.5
Exact match
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found
5
hits for monomerid = 50583947
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Tyrosine-protein kinase BTK
(Homo sapiens (Human))
BDBM50583947
(CHEMBL5085931)
Show SMILES
Cn1cc(Nc2nccc(n2)-c2ccc3[C@@H](CCCCc3c2)NC(=O)c2cn(nn2)C(C)(C)C)cn1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
<0.5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI:
10.7270/Q23B641C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK
(Homo sapiens (Human))
BDBM50583947
(CHEMBL5085931)
Show SMILES
Cn1cc(Nc2nccc(n2)-c2ccc3[C@@H](CCCCc3c2)NC(=O)c2cn(nn2)C(C)(C)C)cn1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
52
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI:
10.7270/Q23B641C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50583947
(CHEMBL5085931)
Show SMILES
Cn1cc(Nc2nccc(n2)-c2ccc3[C@@H](CCCCc3c2)NC(=O)c2cn(nn2)C(C)(C)C)cn1 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
2.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP2C9 (unknown origin)
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI:
10.7270/Q23B641C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50583947
(CHEMBL5085931)
Show SMILES
Cn1cc(Nc2nccc(n2)-c2ccc3[C@@H](CCCCc3c2)NC(=O)c2cn(nn2)C(C)(C)C)cn1 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
6.40E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP3A4 (unknown origin)
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI:
10.7270/Q23B641C
More data for this
Ligand-Target Pair
Early activation antigen CD69
(Homo sapiens)
BDBM50583947
(CHEMBL5085931)
Show SMILES
Cn1cc(Nc2nccc(n2)-c2ccc3[C@@H](CCCCc3c2)NC(=O)c2cn(nn2)C(C)(C)C)cn1 |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
104
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytom...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI:
10.7270/Q23B641C
More data for this
Ligand-Target Pair
Search and Browse
