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SMILES: [H][C@@]12CC=CC[C@]1([H])C(=NN(C(C)C)C2=O)c1ccc(OC)c(c1)C#CC(=O)NCCc1ccccc1F

InChI Key: InChIKey=UAIXEGFVIVPDNH-BJKOFHAPSA-N

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50512762   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phosphodiesterase


(Trypanosoma brucei)
BDBM50512762
PNG
(CHEMBL4443772)
Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C(C)C)C2=O)c1ccc(OC)c(c1)C#CC(=O)NCCc1ccccc1F |r,c:3,9|
Show InChI InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
316n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit base...


Bioorg Med Chem 27: 4013-4029 (2019)


Article DOI: 10.1016/j.bmc.2019.06.026
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50512762
PNG
(CHEMBL4443772)
Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=NN(C(C)C)C2=O)c1ccc(OC)c(c1)C#CC(=O)NCCc1ccccc1F |r,c:3,9|
Show InChI InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
794n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry


Bioorg Med Chem 27: 4013-4029 (2019)


Article DOI: 10.1016/j.bmc.2019.06.026
More data for this
Ligand-Target Pair