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PDB code 4BCI

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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 9 (CDK9)

  (255/258 = 99%)
(Homo sapiens (Human))
BDBM50425010
PNG
(CHEMBL2312183)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1C#N
Show InChI InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
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PC sid
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Similars

PDB
Article
PubMed
6n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay


J Med Chem 56: 660-70 (2013)


Article DOI: 10.1021/jm301495v
BindingDB Entry DOI: 10.7270/Q28G8N18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)

  (255/258 = 99%)
(Homo sapiens (Human))
BDBM50425010
PNG
(CHEMBL2312183)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1C#N
Show InChI InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
6n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


J Med Chem 56: 640-59 (2013)


Article DOI: 10.1021/jm301475f
BindingDB Entry DOI: 10.7270/Q26D5VBB
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