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PDB code 1XH6

Compile Data Set for Download or QSAR

Identical 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
cAMP-Dependent Protein Kinase (PKA)

  (350/350 = 100%)
(Bos taurus (bovine))
BDBM11819
PNG
((3R,4R)-N-{4-[4-(2-hydroxy-5-piperidin-1-ylbenzoyl...)
Show SMILES Oc1ccc(cc1C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1)N1CCCCC1 |r|
Show InChI InChI=1/C31H35N5O4/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40)/t26-,27-/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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AffyNet 
PC cid
PC sid
PDB
UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 400n/an/an/an/a7.222



Max-Planck-Institut fuer Biochemie



Assay Description
In this assay, a fluorescent phosphopeptide tracer and the nonfluorescent phosphopeptides generated during a PKA reaction compete for binding to an a...


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

Similar Ligands in BindingDB*

Found 3 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
cAMP-Dependent Protein Kinase (PKA)

  (350/350 = 100%)
(Bos taurus (bovine))
BDBM11817
PNG
((3R,4R)-N-{4-[4-(5-dimethylamino-2-hydroxybenzoyl)...)
Show SMILES CN(C)c1ccc(O)c(c1)C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1 |r|
Show InChI InChI=1/C28H31N5O4/c1-33(2)21-9-10-25(34)22(16-21)26(35)18-5-7-19(8-6-18)27(36)31-23-4-3-13-30-17-24(23)32-28(37)20-11-14-29-15-12-20/h5-12,14-16,23-24,30,34H,3-4,13,17H2,1-2H3,(H,31,36)(H,32,37)/t23-,24-/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 30n/an/an/an/a7.222



Max-Planck-Institut fuer Biochemie



Assay Description
In this assay, a fluorescent phosphopeptide tracer and the nonfluorescent phosphopeptides generated during a PKA reaction compete for binding to an a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)

  (350/350 = 100%)
(Bos taurus (bovine))
BDBM11821
PNG
((3R,4R)-N-(4-{4-[5-(4,4-dimethylpiperidin-1-yl)-2-...)
Show SMILES CC1(C)CCN(CC1)c1ccc(O)c(c1)C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1 |r|
Show InChI InChI=1/C33H39N5O4/c1-33(2)13-18-38(19-14-33)25-9-10-29(39)26(20-25)30(40)22-5-7-23(8-6-22)31(41)36-27-4-3-15-35-21-28(27)37-32(42)24-11-16-34-17-12-24/h5-12,16-17,20,27-28,35,39H,3-4,13-15,18-19,21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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AffyNet 
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 1.70E+3n/an/an/an/a7.222



Max-Planck-Institut fuer Biochemie



Assay Description
In this assay, a fluorescent phosphopeptide tracer and the nonfluorescent phosphopeptides generated during a PKA reaction compete for binding to an a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)

  (350/350 = 100%)
(Bos taurus (bovine))
BDBM11820
PNG
((3R,4R)-N-(4-{4-[5-(3,3-dimethylpiperidin-1-yl)-2-...)
Show SMILES CC1(C)CCCN(C1)c1ccc(O)c(c1)C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1 |r|
Show InChI InChI=1/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.90E+3n/an/an/an/a7.222



Max-Planck-Institut fuer Biochemie



Assay Description
In this assay, a fluorescent phosphopeptide tracer and the nonfluorescent phosphopeptides generated during a PKA reaction compete for binding to an a...


Citation and Details
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