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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'cAMP-dependent protein kinase type II-beta regulatory subunit' and Ligand = 'BDBM50455160'   
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 type II-beta regulatory subunit


(Homo sapiens (Human))		BDBM50455160
PNG
(CHEMBL4204708)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)CCC\C=C\CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r,t:91|
Show InChI InChI=1S/C102H181N23O22/c1-62(2)56-77(120-90(133)74(40-26-33-47-105)115-88(131)72(38-24-31-45-103)113-82(126)61-147-55-54-146-53-52-145-51-50-108)91(134)109-67(11)84(127)114-73(39-25-32-46-104)89(132)122-81(60-71-36-22-21-23-37-71)94(137)121-80(59-65(7)8)95(138)123-83(66(9)10)97(140)110-70(14)87(130)124-101(15)43-29-19-17-18-20-30-44-102(16,100(144)112-69(13)86(129)119-79(58-64(5)6)93(136)117-76(98(141)142)42-28-35-49-107)125-96(139)75(41-27-34-48-106)116-92(135)78(57-63(3)4)118-85(128)68(12)111-99(101)143/h17-18,21-23,36-37,62-70,72-81,83H,19-20,24-35,38-61,103-108H2,1-16H3,(H,109,134)(H,110,140)(H,111,143)(H,112,144)(H,113,126)(H,114,127)(H,115,131)(H,116,135)(H,117,136)(H,118,128)(H,119,129)(H,120,133)(H,121,137)(H,122,132)(H,123,138)(H,124,130)(H,125,139)(H,141,142)/b18-17+/t67-,68-,69-,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,101-,102-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 124n/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction wi...

Bioorg Med Chem 26: 1174-1178 (2018)


Article DOI: 10.1016/j.bmc.2018.02.001
BindingDB Entry DOI: 10.7270/Q2F47RQ6
More data for this
Ligand-Target Pair