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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'abbott' and Initial = 'bm'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50105595
PNG
((R,S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1S(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43?/m1/s1
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0.120n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 307-15 (2001)


BindingDB Entry DOI: 10.7270/Q2H130JX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50105595
PNG
((R,S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1S(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43?/m1/s1
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0.610n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 307-15 (2001)


BindingDB Entry DOI: 10.7270/Q2H130JX
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM10995
PNG
((1R)-N-methyl-2,3-dihydro-1H-inden-1-amine | N-met...)
Show SMILES CN[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C10H13N/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3/t10-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



La Trobe University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) expressed in HEK293 cells using PDKtide as substrate after 10 mins by liquid scintillation counting in presence o...


Bioorg Med Chem 22: 3879-86 (2014)


Article DOI: 10.1016/j.bmc.2014.06.018
BindingDB Entry DOI: 10.7270/Q2DR2X53
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM10995
PNG
((1R)-N-methyl-2,3-dihydro-1H-inden-1-amine | N-met...)
Show SMILES CN[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C10H13N/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3/t10-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



La Trobe University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) using PDKtide substrate and [gamma-32P]ATP by scintillation counting method


Bioorg Med Chem 22: 3781-90 (2014)


Article DOI: 10.1016/j.bmc.2014.04.037
BindingDB Entry DOI: 10.7270/Q2DB83HS
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))
BDBM15296
PNG
(6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin...)
Show SMILES Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N
Show InChI InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
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n/an/a 600n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human platelet phosphodiesterase 3


Bioorg Med Chem Lett 14: 2847-51 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.043
BindingDB Entry DOI: 10.7270/Q2H70F8N
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50049555
PNG
(CHEMBL3311455)
Show SMILES COc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)nc2[nH]ccc12
Show InChI InChI=1S/C18H20N6O2/c1-26-16-14-7-8-19-15(14)22-17(23-16)20-12-5-4-6-13(11-12)21-18(25)24-9-2-3-10-24/h4-8,11H,2-3,9-10H2,1H3,(H,21,25)(H2,19,20,22,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



La Trobe University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) expressed in HEK293 cells using PDKtide as substrate after 10 mins by liquid scintillation counting in presence o...


Bioorg Med Chem 22: 3879-86 (2014)


Article DOI: 10.1016/j.bmc.2014.06.018
BindingDB Entry DOI: 10.7270/Q2DR2X53
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))
BDBM50049556
PNG
(CHEMBL3311451)
Show SMILES COc1ccc(cc1)-c1nc(Nc2cccc(NC(=O)N3CCCC3)c2)nc2[nH]ccc12
Show InChI InChI=1S/C24H24N6O2/c1-32-19-9-7-16(8-10-19)21-20-11-12-25-22(20)29-23(28-21)26-17-5-4-6-18(15-17)27-24(31)30-13-2-3-14-30/h4-12,15H,2-3,13-14H2,1H3,(H,27,31)(H2,25,26,28,29)
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n/an/a 4.90E+3n/an/an/an/an/an/a



La Trobe University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) expressed in HEK293 cells using PDKtide as substrate after 10 mins by liquid scintillation counting in presence o...


Bioorg Med Chem 22: 3879-86 (2014)


Article DOI: 10.1016/j.bmc.2014.06.018
BindingDB Entry DOI: 10.7270/Q2DR2X53
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human platelet phosphodiesterase 2


Bioorg Med Chem Lett 14: 2847-51 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.043
BindingDB Entry DOI: 10.7270/Q2H70F8N
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50146422
PNG
(2-Morpholin-4-yl-8-phenylethynyl-chromen-4-one | 2...)
Show SMILES O=c1cc(oc2c(cccc12)C#Cc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C21H17NO3/c23-19-15-20(22-11-13-24-14-12-22)25-21-17(7-4-8-18(19)21)10-9-16-5-2-1-3-6-16/h1-8,15H,11-14H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human platelet phosphodiesterase 2


Bioorg Med Chem Lett 14: 2847-51 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.043
BindingDB Entry DOI: 10.7270/Q2H70F8N
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50146421
PNG
(8-(3-Chloro-phenyl)-6-methoxy-2-morpholin-4-yl-chr...)
Show SMILES COc1cc(-c2cccc(Cl)c2)c2oc(cc(=O)c2c1)N1CCOCC1
Show InChI InChI=1S/C20H18ClNO4/c1-24-15-10-16(13-3-2-4-14(21)9-13)20-17(11-15)18(23)12-19(26-20)22-5-7-25-8-6-22/h2-4,9-12H,5-8H2,1H3
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n/an/a 9.00E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human platelet phosphodiesterase 2


Bioorg Med Chem Lett 14: 2847-51 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.043
BindingDB Entry DOI: 10.7270/Q2H70F8N
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 4.00E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human platelet phosphodiesterase 2


Bioorg Med Chem Lett 14: 2847-51 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.043
BindingDB Entry DOI: 10.7270/Q2H70F8N
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))
BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 1.00E+5n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human platelet phosphodiesterase 3


Bioorg Med Chem Lett 14: 2847-51 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.043
BindingDB Entry DOI: 10.7270/Q2H70F8N
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576685
PNG
(CHEMBL4871128)
Show SMILES COc1ccc(cc1)-c1oc2cc(ccc2c1CC(O)=O)-c1cccc(OC)c1
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n/an/a 1.40E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DsbA using DOTA/Eu(III)-CQQGFDGTQNSCK-MCA as substrate in presence of oxidized glutathione measured by fluorescence an...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576681
PNG
(CHEMBL4846499)
Show SMILES OC(=O)Cc1coc2cc(ccc12)-c1cccc(c1)C(O)=O
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n/an/an/a>1.00E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576682
PNG
(CHEMBL4855609)
Show SMILES COc1ccc(cc1)-c1ccc2c(CC(O)=O)coc2c1
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n/an/an/a 4.60E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576683
PNG
(CHEMBL4854940)
Show SMILES OC(=O)Cc1coc2cc(ccc12)-c1cccc(c1)C(F)(F)F
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n/an/an/a 4.03E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576684
PNG
(CHEMBL4848780)
Show SMILES COc1cccc(c1)-c1oc2cc(ccc2c1CC(O)=O)-c1cccc(OC)c1
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n/an/an/a 5.31E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576685
PNG
(CHEMBL4871128)
Show SMILES COc1ccc(cc1)-c1oc2cc(ccc2c1CC(O)=O)-c1cccc(OC)c1
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n/an/an/a 2.74E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576686
PNG
(CHEMBL4875684)
Show SMILES COc1cccc(c1)-c1ccc2c(CC(O)=O)c(oc2c1)-c1cccc(c1)C(O)=O
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n/an/an/a 9.78E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576679
PNG
(CHEMBL4851994)
Show SMILES OC(=O)Cc1coc2ccc(cc12)-c1ccccc1
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n/an/an/a 8.20E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576678
PNG
(CHEMBL4852788)
Show SMILES OC(=O)Cc1coc2cc(ccc12)-c1cccc(c1)C#N
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n/an/an/a 2.30E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576677
PNG
(CHEMBL4877192)
Show SMILES COc1cccc(c1)-c1ccc2c(CC(O)=O)coc2c1
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n/an/an/a 1.10E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576676
PNG
(CHEMBL4868312)
Show SMILES OC(=O)Cc1coc2cc(ccc12)-c1cccc(O)c1
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n/an/an/a 8.30E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))
BDBM50576680
PNG
(CHEMBL4860222)
Show SMILES OC(=O)Cc1coc2cc(ccc12)-c1ccccc1
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n/an/an/a 1.14E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116315
BindingDB Entry DOI: 10.7270/Q2765K51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)