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PDB code 2BHE

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM54680
PNG
((3Z)-5-bromanyl-3-(3-oxidanylidene-1H-indol-2-ylid...)
Show SMILES Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1 |w:8.20|
Show InChI InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 80n/an/an/an/a8.022



Schering AG



Assay Description
Inhibition assay using CDK and selective kinases such as gsk3, EGFR, c-Kit, InsR and KDR.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM54680
PNG
((3Z)-5-bromanyl-3-(3-oxidanylidene-1H-indol-2-ylid...)
Show SMILES Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1 |w:8.20|
Show InChI InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.00E+3n/an/an/an/a8.022



Schering AG



Assay Description
Inhibition assay using CDK and selective kinases such as gsk3, EGFR, c-Kit, InsR and KDR.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 1 hit Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7392
PNG
(2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2,3-...)
Show SMILES O=C1Nc2ccccc2\C1=C1\Nc2ccccc2C1=O
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 2.00E+3n/an/an/an/a8.022



Schering AG



Assay Description
Inhibition assay using CDK and selective kinases such as gsk3, EGFR, c-Kit, InsR and KDR.


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output