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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 = 'BDBM50455162'   
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))		BDBM50455162
PNG
(CHEMBL4215761)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)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](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:88|
Show InChI InChI=1S/C99H174N22O23/c1-59(2)52-73(113-82(125)65(12)105-85(128)69(36-24-30-42-100)109-79(123)58-144-51-50-143-49-48-142-47-46-104)87(130)106-64(11)81(124)110-70(37-25-31-43-101)86(129)117-77(56-68-34-22-21-23-35-68)90(133)116-76(55-62(7)8)91(134)119-80(63(9)10)94(137)118-78(57-122)93(136)121-99(16)41-29-20-18-17-19-28-40-98(15,96(140)107-67(14)84(127)115-75(54-61(5)6)89(132)112-72(95(138)139)39-27-33-45-103)120-92(135)71(38-26-32-44-102)111-88(131)74(53-60(3)4)114-83(126)66(13)108-97(99)141/h17-18,21-23,34-35,59-67,69-78,80,122H,19-20,24-33,36-58,100-104H2,1-16H3,(H,105,128)(H,106,130)(H,107,140)(H,108,141)(H,109,123)(H,110,124)(H,111,131)(H,112,132)(H,113,125)(H,114,126)(H,115,127)(H,116,133)(H,117,129)(H,118,137)(H,119,134)(H,120,135)(H,121,136)(H,138,139)/b18-17+/t64-,65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,98-,99-/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 152n/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