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PDB code 1YDR

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
Cyclic AMP-dependent protein kinase (PKA)

  (339/350 = 97%)
(Oryctolagus cuniculus (Rabbit))
BDBM50366348
PNG
(CHEMBL1233654)
Show SMILES C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/s2
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KEGG

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
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PC cid
PC sid
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Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Institute for Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory constant against cAPK (PKA)


J Biol Chem 271: 26157-64 (1996)


Article DOI: 10.1074/jbc.271.42.26157
BindingDB Entry DOI: 10.7270/Q2BR8T3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)

  (323/350 = 92%)
(Homo sapiens (Human))
BDBM50366348
PNG
(CHEMBL1233654)
Show SMILES C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of c-AMP dependent kinase (PKA) using histone II A protein


Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZS2ZQ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)

  (346/350 = 99%)
(Homo sapiens (Human))
BDBM50216682
PNG
(1-(5-Isoquinolinesulfonyl)-2-methylpiperazine | 1-...)
Show SMILES CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
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PCBioAssay
n/an/a 6.64E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


Article DOI: 10.1186/2191-2858-2-21
BindingDB Entry DOI: 10.7270/Q24X565S
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