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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 = 'BDBM50160146'   
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))
BDBM50160146
PNG
(2,6-Dimethyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:4,t:1|
Show InChI InChI=1S/C36H41N5O4/c1-25-31(34(37)42)33(27-15-17-30(18-16-27)41(44)45)32(26(2)39-25)35(43)38-21-9-10-22-40-23-19-36(20-24-40,28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-18,31,33H,9-10,19-24H2,1-2H3,(H2,37,42)(H,38,43)
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PC sid
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PubMed
1.90n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1a adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160146
PNG
(2,6-Dimethyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:4,t:1|
Show InChI InChI=1S/C36H41N5O4/c1-25-31(34(37)42)33(27-15-17-30(18-16-27)41(44)45)32(26(2)39-25)35(43)38-21-9-10-22-40-23-19-36(20-24-40,28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-18,31,33H,9-10,19-24H2,1-2H3,(H2,37,42)(H,38,43)
PDB

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antibodypedia
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PC cid
PC sid
UniChem

Similars

Article
PubMed
1.90n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair