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PDB code 1GIH

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM6619
PNG
(3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...)
Show SMILES O=C(Nc1ccccn1)Nc1cccc2C(=O)N3CCC[C@@H]3c12
Show InChI InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
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PubMed
n/an/a 80n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 5122-6 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM6619
PNG
(3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...)
Show SMILES O=C(Nc1ccccn1)Nc1cccc2C(=O)N3CCC[C@@H]3c12
Show InChI InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
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n/an/a 96n/an/an/an/an/an/a



Cyclacel Limited



Assay Description
In vitro kinase inhibition assay.


Chem Biol 11: 525-34 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM6619
PNG
(3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...)
Show SMILES O=C(Nc1ccccn1)Nc1cccc2C(=O)N3CCC[C@@H]3c12
Show InChI InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
PDB
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UniProtKB/SwissProt

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PubMed
n/an/a 440n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)

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

Search BindingMOAD for More Affinity Data:

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