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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 = 'BDBM50455158'   
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))		BDBM50455158
PNG
(CHEMBL4204281)
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](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)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:85|
Show InChI InChI=1S/C96H177N23O23/c1-57(2)51-71(115-84(128)68(35-23-30-42-99)109-83(127)66(33-21-28-40-97)107-76(121)56-142-50-49-141-48-47-140-46-45-102)85(129)104-62(11)78(122)108-67(34-22-29-41-98)82(126)103-63(12)79(123)114-74(54-60(7)8)88(132)117-77(61(9)10)91(135)116-75(55-120)90(134)119-96(16)39-27-20-18-17-19-26-38-95(15,93(138)105-65(14)81(125)113-73(53-59(5)6)87(131)111-70(92(136)137)37-25-32-44-101)118-89(133)69(36-24-31-43-100)110-86(130)72(52-58(3)4)112-80(124)64(13)106-94(96)139/h17-18,57-75,77,120H,19-56,97-102H2,1-16H3,(H,103,126)(H,104,129)(H,105,138)(H,106,139)(H,107,121)(H,108,122)(H,109,127)(H,110,130)(H,111,131)(H,112,124)(H,113,125)(H,114,123)(H,115,128)(H,116,135)(H,117,132)(H,118,133)(H,119,134)(H,136,137)/b18-17+/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,95-,96-/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 257n/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