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Compile Data Set for Download or QSAR

Found 6 hits from Case Western Reserve University School of Medicine   
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
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (Rat))
BDBM86731
PNG
(CAS_74191-85-8 | DOXAZOSIN | Doxazosin | UK 33,274)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
Show InChI InChI=1/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
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PC cid
PC sid
UniChem

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PubMed
n/an/a 0.740n/an/an/an/an/an/a



Case Western Reserve University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis


Eur J Med Chem 143: 1261-1276 (2018)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (Rat))
BDBM50284027
PNG
(CHEMBL4170029)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)CCCCCCCCCCC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C40H56N10O6/c1-53-31-23-27-29(25-33(31)55-3)43-39(45-37(27)41)49-19-15-47(16-20-49)35(51)13-11-9-7-5-6-8-10-12-14-36(52)48-17-21-50(22-18-48)40-44-30-26-34(56-4)32(54-2)24-28(30)38(42)46-40/h23-26H,5-22H2,1-4H3,(H2,41,43,45)(H2,42,44,46)
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PC sid
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n/an/a 2.5n/an/an/an/an/an/a



Case Western Reserve University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis


Eur J Med Chem 143: 1261-1276 (2018)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (Rat))
BDBM50284026
PNG
(CHEMBL4166644)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-28(23)30)34-14-12-33(13-15-34)27(35)16-20-8-10-22(11-9-20)38-19-21-6-4-3-5-7-21/h3-11,17-18H,12-16,19H2,1-2H3,(H2,30,31,32)
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PC cid
PC sid
UniChem
PubMed
n/an/a 4.30n/an/an/an/an/an/a



Case Western Reserve University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis


Eur J Med Chem 143: 1261-1276 (2018)

More data for this
Ligand-Target Pair
FABP5-ANS


(Mus musculus (Mouse))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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Article
PubMed
n/an/an/a 100n/an/an/an/an/a



Case Western Reserve University School of Medicine



Assay Description
The method entails two steps [Lin et al., Biochemistry, 38:185-190]. In the first step, the Kd for association of FABP5 with the fluorescent lipid pr...


J Biol Chem 289: 12748-58 (2014)


Article DOI: 10.1074/jbc.M114.559062
BindingDB Entry DOI: 10.7270/Q2P26X0Z
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Mus musculus (Mouse))
BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
PC sid
PDB
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Article
PubMed
n/an/an/a 70n/an/an/an/an/a



Case Western Reserve University School of Medicine



Assay Description
The method entails two steps [Lin et al., Biochemistry, 38:185-190]. In the first step, the Kd for association of FABP5 with the fluorescent lipid pr...


J Biol Chem 289: 12748-58 (2014)


Article DOI: 10.1074/jbc.M114.559062
BindingDB Entry DOI: 10.7270/Q2P26X0Z
More data for this
Ligand-Target Pair
FABP5-ANS


(Mus musculus (Mouse))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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CHEBI
CHEMBL
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MMDB
PC cid
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Article
PubMed
n/an/an/a 42.1n/an/an/an/an/a



Case Western Reserve University School of Medicine



Assay Description
The method entails two steps [Lin et al., Biochemistry, 38:185-190]. In the first step, the Kd for association of FABP5 with the fluorescent lipid pr...


J Biol Chem 289: 12748-58 (2014)


Article DOI: 10.1074/jbc.M114.559062
BindingDB Entry DOI: 10.7270/Q2P26X0Z
More data for this
Ligand-Target Pair