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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'cAMP-Dependent Protein Kinase (PKA)' and Ligand = 'BDBM27227'   
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
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27227
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C64H118N34O13/c65-24-6-5-15-36(91-42(99)22-4-2-8-26-81-57(110)47-45(101)46(102)58(111-47)98-34-90-44-48(66)88-33-89-50(44)98)51(104)80-25-7-1-3-23-43(100)92-37(17-10-28-83-60(70)71)52(105)94-39(19-12-30-85-62(74)75)54(107)96-41(21-14-32-87-64(78)79)56(109)97-40(20-13-31-86-63(76)77)55(108)95-38(18-11-29-84-61(72)73)53(106)93-35(49(67)103)16-9-27-82-59(68)69/h33-41,45-47,58,101-102H,1-32,65H2,(H2,67,103)(H,80,104)(H,81,110)(H,91,99)(H,92,100)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H,97,109)(H2,66,88,89)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H4,78,79,87)/t35-,36-,37-,38-,39-,40-,41-,45+,46-,47+,58-/m1/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.32n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27227
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C64H118N34O13/c65-24-6-5-15-36(91-42(99)22-4-2-8-26-81-57(110)47-45(101)46(102)58(111-47)98-34-90-44-48(66)88-33-89-50(44)98)51(104)80-25-7-1-3-23-43(100)92-37(17-10-28-83-60(70)71)52(105)94-39(19-12-30-85-62(74)75)54(107)96-41(21-14-32-87-64(78)79)56(109)97-40(20-13-31-86-63(76)77)55(108)95-38(18-11-29-84-61(72)73)53(106)93-35(49(67)103)16-9-27-82-59(68)69/h33-41,45-47,58,101-102H,1-32,65H2,(H2,67,103)(H,80,104)(H,81,110)(H,91,99)(H,92,100)(H,93,106)(H,94,105)(H,95,108)(H,96,107)(H,97,109)(H2,66,88,89)(H4,68,69,82)(H4,70,71,83)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H4,78,79,87)/t35-,36-,37-,38-,39-,40-,41-,45+,46-,47+,58-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a<0.5n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair