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Compile Data Set for Download or QSAR

Found 3059 hits with Last Name = 'zhu' and Initial = 'q'   
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
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM591249
PNG
(2-((8-amino-6-(5-amino-4- methylpyridin-3-yl)-7-fl...)
Show SMILES CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)-c3cncc(N)c3C)nn2CC1=O
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0.0130n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM519706
PNG
(US11142525, Example 107)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2CN)N2CCC[C@H]2C)C1=O |r|
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0.0400n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598490
PNG
(CHEMBL5202032)
Show SMILES CC(C)N1CCc2cc(Nc3cc4cc(c(F)cc4cn3)-c3cncc(N)c3C)nn2CC1=O
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0.0500n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408198
PNG
(CHEMBL91278)
Show SMILES CN(C)C(=O)c1cccnc1NCCCN1CCN(CC1)c1ccccc1OCC1CC1
Show InChI InChI=1S/C25H35N5O2/c1-28(2)25(31)21-7-5-12-26-24(21)27-13-6-14-29-15-17-30(18-16-29)22-8-3-4-9-23(22)32-19-20-10-11-20/h3-5,7-9,12,20H,6,10-11,13-19H2,1-2H3,(H,26,27)
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0.0794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408201
PNG
(CHEMBL88512)
Show SMILES COc1ccccc1N1CCN(CCCNc2ncccc2C(N)=O)CC1
Show InChI InChI=1S/C20H27N5O2/c1-27-18-8-3-2-7-17(18)25-14-12-24(13-15-25)11-5-10-23-20-16(19(21)26)6-4-9-22-20/h2-4,6-9H,5,10-15H2,1H3,(H2,21,26)(H,22,23)
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0.126n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.126n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.126n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM590938
PNG
(N-(8-amino-7-cyano-6-(4- methylpyridin-3-yl)isoqui...)
Show SMILES Cc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N
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0.209n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598504
PNG
(CHEMBL5183178)
Show SMILES Cc1c(CC#N)ccnc1-c1cccc(c1F)-c1cnc2NCC3(CC[C@](C)(C3)C(N)=O)c2c1Cl |r|
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0.390n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM590935
PNG
(N-(8-amino-6-(4-methylpyridin-3- yl)isoquinolin-3-...)
Show SMILES Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1
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0.391n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408246
PNG
(CHEMBL92261)
Show SMILES COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)C(C)(C)C)CC1
Show InChI InChI=1S/C24H34N4O2/c1-24(2,3)22(29)19-9-7-12-25-23(19)26-13-8-14-27-15-17-28(18-16-27)20-10-5-6-11-21(20)30-4/h5-7,9-12H,8,13-18H2,1-4H3,(H,25,26)
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0.398n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408248
PNG
(CHEMBL330060)
Show SMILES COc1ccccc1N1CCN(CCCNc2ccccc2C(=O)N(C)C)CC1
Show InChI InChI=1S/C23H32N4O2/c1-25(2)23(28)19-9-4-5-10-20(19)24-13-8-14-26-15-17-27(18-16-26)21-11-6-7-12-22(21)29-3/h4-7,9-12,24H,8,13-18H2,1-3H3
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0.398n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50033112
PNG
(6-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyla...)
Show SMILES COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
Show InChI InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3
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0.501n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM503741
PNG
(N-(8-amino-6-(4-methylpyridin-3-yl)-2,7- naphthyri...)
Show SMILES Cc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)n1
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0.680n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408242
PNG
(CHEMBL91876)
Show SMILES COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N2CCCC2)CC1
Show InChI InChI=1S/C24H33N5O2/c1-31-22-10-3-2-9-21(22)28-18-16-27(17-19-28)13-7-12-26-23-20(8-6-11-25-23)24(30)29-14-4-5-15-29/h2-3,6,8-11H,4-5,7,12-19H2,1H3,(H,25,26)
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50160165
PNG
(CHEMBL88272 | RS-17053 | [2-(2-Cyclopropylmethoxy-...)
Show SMILES CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
Show InChI InChI=1S/C24H29ClN2O2/c1-24(2,14-18-15-26-21-10-9-19(25)13-20(18)21)27-11-12-28-22-5-3-4-6-23(22)29-16-17-7-8-17/h3-6,9-10,13,15,17,26-27H,7-8,11-12,14,16H2,1-2H3
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408244
PNG
(CHEMBL93736)
Show SMILES COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C)C)CC1
Show InChI InChI=1S/C22H31N5O2/c1-25(2)22(28)18-17-23-11-9-19(18)24-10-6-12-26-13-15-27(16-14-26)20-7-4-5-8-21(20)29-3/h4-5,7-9,11,17H,6,10,12-16H2,1-3H3,(H,23,24)
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408232
PNG
(CHEMBL91093)
Show SMILES CN(C)C(=O)c1cccnc1NCCCN1CCN(CC1)c1ccccc1OCC(C)(C)C
Show InChI InChI=1S/C26H39N5O2/c1-26(2,3)20-33-23-12-7-6-11-22(23)31-18-16-30(17-19-31)15-9-14-28-24-21(10-8-13-27-24)25(32)29(4)5/h6-8,10-13H,9,14-20H2,1-5H3,(H,27,28)
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408205
PNG
(CHEMBL88435)
Show SMILES CN(C)C(=O)c1cccnc1NCCCN1CCN(CC1)c1ccccc1C
Show InChI InChI=1S/C22H31N5O/c1-18-8-4-5-10-20(18)27-16-14-26(15-17-27)13-7-12-24-21-19(9-6-11-23-21)22(28)25(2)3/h4-6,8-11H,7,12-17H2,1-3H3,(H,23,24)
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408229
PNG
(CHEMBL329160)
Show SMILES COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
Show InChI InChI=1S/C22H31N5O2/c1-25(2)22(28)18-8-6-11-23-21(18)24-12-7-13-26-14-16-27(17-15-26)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,23,24)
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
The compound was screened in vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598501
PNG
(CHEMBL5177877)
Show SMILES CCc1c(Cl)[nH]c2nc(C(=O)N(C)C)c(N)cc12
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0.900n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598505
PNG
(CHEMBL5187417)
Show SMILES Cc1c(CC#N)ccnc1-c1cc(N)cc(c1)-c1cnc2NC[C@@]3(CC[C@@](C)(C3)C#N)c2c1Cl |r|
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0.900n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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1.40n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 26: 4127-32 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.045
BindingDB Entry DOI: 10.7270/Q2DZ0CT9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM519648
PNG
(US11142525, Example 49)
Show SMILES CNCc1nc(cc2C(=O)N(Cc12)c1cccc(n1)N1[C@@H](C)COC1=O)C1(C)CC1 |r|
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1.5n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408238
PNG
(CHEMBL89916)
Show SMILES COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C(C)C)C(C)C)CC1
Show InChI InChI=1S/C26H39N5O2/c1-20(2)31(21(3)4)26(32)22-19-27-13-11-23(22)28-12-8-14-29-15-17-30(18-16-29)24-9-6-7-10-25(24)33-5/h6-7,9-11,13,19-21H,8,12,14-18H2,1-5H3,(H,27,28)
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1.60n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408239
PNG
(CHEMBL90874)
Show SMILES COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)NC(C)(C)C)CC1
Show InChI InChI=1S/C24H35N5O2/c1-24(2,3)27-23(30)19-9-7-12-25-22(19)26-13-8-14-28-15-17-29(18-16-28)20-10-5-6-11-21(20)31-4/h5-7,9-12H,8,13-18H2,1-4H3,(H,25,26)(H,27,30)
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1.60n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408202
PNG
(CHEMBL92901)
Show SMILES COc1ccccc1N1CCN(CCCNc2nc(C)cc(C)c2C(N)=O)CC1
Show InChI InChI=1S/C22H31N5O2/c1-16-15-17(2)25-22(20(16)21(23)28)24-9-6-10-26-11-13-27(14-12-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H2,23,28)(H,24,25)
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1.60n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408208
PNG
(CHEMBL88820)
Show SMILES COc1ccccc1N1CCN(CCC(=O)Nc2ccccc2C(=O)N(C)C)CC1
Show InChI InChI=1S/C23H30N4O3/c1-25(2)23(29)18-8-4-5-9-19(18)24-22(28)12-13-26-14-16-27(17-15-26)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3,(H,24,28)
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1.60n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408192
PNG
(CHEMBL90869)
Show SMILES CN(C)C(=O)c1cccnc1N1CCC(CC1)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C23H29F3N4O3/c1-29(2)22(31)18-6-5-11-28-21(18)30-13-9-17(10-14-30)27-12-15-32-19-7-3-4-8-20(19)33-16-23(24,25)26/h3-8,11,17,27H,9-10,12-16H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598500
PNG
(CHEMBL5196939)
Show SMILES Cc1ccncc1-c1cc(N)c2nnc(NC(=O)C3CC3)cc2c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408194
PNG
(CHEMBL90287)
Show SMILES CN(C)C(=O)c1cccnc1NCCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C21H29N5O/c1-24(2)21(27)19-10-6-11-22-20(19)23-12-7-13-25-14-16-26(17-15-25)18-8-4-3-5-9-18/h3-6,8-11H,7,12-17H2,1-2H3,(H,22,23)
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2n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2.5n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408225
PNG
(CHEMBL312935)
Show SMILES CCOc1ccccc1OCCNC1CCN(CC1)c1ncccc1C(=O)N(C)C
Show InChI InChI=1S/C23H32N4O3/c1-4-29-20-9-5-6-10-21(20)30-17-14-24-18-11-15-27(16-12-18)22-19(8-7-13-25-22)23(28)26(2)3/h5-10,13,18,24H,4,11-12,14-17H2,1-3H3
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3.20n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(CALF)
BDBM50408193
PNG
(CHEMBL92109)
Show SMILES CN(C)C(=O)c1cccnc1NCCCN1CCN(CC1)c1c(C)cccc1C
Show InChI InChI=1S/C23H33N5O/c1-18-8-5-9-19(2)21(18)28-16-14-27(15-17-28)13-7-12-25-22-20(10-6-11-24-22)23(29)26(3)4/h5-6,8-11H,7,12-17H2,1-4H3,(H,24,25)
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7.90n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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12n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation countin...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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14n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM50598502
PNG
(CHEMBL5201995)
Show SMILES CCc1c(C)[nH]c2nc(C(=O)N(C)C)c(N)cc12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264574
PNG
(CHEMBL4090064)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)c(Cl)c1
Show InChI InChI=1S/C26H26ClFN2O2/c1-16-10-17(2)12-20(11-16)23-4-3-9-30(23)15-18-5-7-24(21(27)13-18)32-25-8-6-19(26(29)31)14-22(25)28/h5-8,10-14,23H,3-4,9,15H2,1-2H3,(H2,29,31)
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16n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation countin...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))
BDBM590941
PNG
(N-(8-amino-7-cyanoisoquinolin-3- yl)cyclopropaneca...)
Show SMILES Nc1c(ccc2cc(NC(=O)C3CC3)ncc12)C#N
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00172
BindingDB Entry DOI: 10.7270/Q29G5RT0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50264566
PNG
(CHEMBL4062024)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)c(F)c1
Show InChI InChI=1S/C26H26F2N2O2/c1-16-10-17(2)12-20(11-16)23-4-3-9-30(23)15-18-5-7-24(21(27)13-18)32-25-8-6-19(26(29)31)14-22(25)28/h5-8,10-14,23H,3-4,9,15H2,1-2H3,(H2,29,31)
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28n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting me...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264565
PNG
(CHEMBL4069892)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(N)=O)c(F)c1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-10-25(23(27)15-19)31-22-8-6-20(7-9-22)26(28)30/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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29n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation countin...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50264564
PNG
(CHEMBL4082214)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(N)=O)c(Cl)c1
Show InChI InChI=1S/C26H27ClN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-10-25(23(27)15-19)31-22-8-6-20(7-9-22)26(28)30/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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32n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting me...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264564
PNG
(CHEMBL4082214)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(N)=O)c(Cl)c1
Show InChI InChI=1S/C26H27ClN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-10-25(23(27)15-19)31-22-8-6-20(7-9-22)26(28)30/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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38n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation countin...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264566
PNG
(CHEMBL4062024)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)c(F)c1
Show InChI InChI=1S/C26H26F2N2O2/c1-16-10-17(2)12-20(11-16)23-4-3-9-30(23)15-18-5-7-24(21(27)13-18)32-25-8-6-19(26(29)31)14-22(25)28/h5-8,10-14,23H,3-4,9,15H2,1-2H3,(H2,29,31)
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43n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation countin...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50264565
PNG
(CHEMBL4069892)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(N)=O)c(F)c1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-10-25(23(27)15-19)31-22-8-6-20(7-9-22)26(28)30/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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63n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting me...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(NEONATAL RAT)
BDBM50408216
PNG
(CHEMBL90746)
Show SMILES CN(C)C(=O)c1cccnc1NCCCN1CCN(CC1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C27H33N5O/c1-30(2)27(33)24-13-8-15-28-26(24)29-16-9-17-31-18-20-32(21-19-31)25-14-7-6-12-23(25)22-10-4-3-5-11-22/h3-8,10-15H,9,16-21H2,1-2H3,(H,28,29)
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79n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
The compound's binding affinity against Alpha-2B adrenergic receptor from rat kidney homogenate in the presence of phentolamine


J Med Chem 40: 2674-87 (1997)

Checked by Author
Article DOI: 10.1021/jm970166j
BindingDB Entry DOI: 10.7270/Q2R78GD2
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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91n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting me...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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92n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from recombinant human delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation count...


Eur J Med Chem 130: 15-25 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.029
BindingDB Entry DOI: 10.7270/Q2XP77F8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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94n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
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