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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50090043'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090043
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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PC cid
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Similars

Article
PubMed
0.240n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090043
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair