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Compile Data Set for Download or QSAR

Found 1587 hits with Last Name = 'zeng' and Initial = 'h'   
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
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM178103
PNG
(MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...)
Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN
Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
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0.800n/a 4n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein arginine methyltransferase 8 (PRMT8)


(Homo sapiens (Human))
BDBM178103
PNG
(MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...)
Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN
Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
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1.30n/a 5n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM178102
PNG
(N1-Methyl-N1-((4-(3-(trifluoromethyl)phenyl)-1H-py...)
Show SMILES CN(CCN)Cc1c[nH]cc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H18F3N3/c1-21(6-5-19)10-12-8-20-9-14(12)11-3-2-4-13(7-11)15(16,17)18/h2-4,7-9,20H,5-6,10,19H2,1H3
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3n/a 9n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM178103
PNG
(MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...)
Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN
Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
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11n/a 30n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Protein arginine methyltransferase 8 (PRMT8)


(Homo sapiens (Human))
BDBM178102
PNG
(N1-Methyl-N1-((4-(3-(trifluoromethyl)phenyl)-1H-py...)
Show SMILES CN(CCN)Cc1c[nH]cc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H18F3N3/c1-21(6-5-19)10-12-8-20-9-14(12)11-3-2-4-13(7-11)15(16,17)18/h2-4,7-9,20H,5-6,10,19H2,1H3
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17n/a 42n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM178103
PNG
(MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...)
Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN
Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
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23n/a 83n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50142891
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES COc1ccc(Br)cc1CCc1ccccc1C1=NCCN1 |t:19|
Show InChI InChI=1S/C18H19BrN2O/c1-22-17-9-8-15(19)12-14(17)7-6-13-4-2-3-5-16(13)18-20-10-11-21-18/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,21)
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39n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was determined against mice melanocortin 4 receptor using [125I]-[NDP]-R-MSH as radioligand in a membranefiltra...


J Med Chem 47: 1602-4 (2004)


Article DOI: 10.1021/jm034244g
BindingDB Entry DOI: 10.7270/Q2JQ10GG
More data for this
Ligand-Target Pair
Protein arginine methyltransferase 3 (PRMT3)


(Homo sapiens (Human))
BDBM178103
PNG
(MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...)
Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN
Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
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55n/a 119n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50142894
PNG
(2-[2-(5-Bromo-2-methoxy-benzylsulfanyl)-phenyl]-1,...)
Show SMILES COc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1 |t:19|
Show InChI InChI=1S/C18H19BrN2OS/c1-22-16-8-7-14(19)11-13(16)12-23-17-6-3-2-5-15(17)18-20-9-4-10-21-18/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,21)
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67n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was determined against mice melanocortin 4 receptor using [125I]-[NDP]-R-MSH as radioligand in a membranefiltra...


J Med Chem 47: 1602-4 (2004)


Article DOI: 10.1021/jm034244g
BindingDB Entry DOI: 10.7270/Q2JQ10GG
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM178101
PNG
(N1-Methyl-N1-((5-(3-(trifluoromethyl)phenyl)-2H-1,...)
Show SMILES CN(CCN)Cc1n[nH]nc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H16F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8,17H2,1H3,(H,18,19,20)
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110n/a 230n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM178102
PNG
(N1-Methyl-N1-((4-(3-(trifluoromethyl)phenyl)-1H-py...)
Show SMILES CN(CCN)Cc1c[nH]cc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H18F3N3/c1-21(6-5-19)10-12-8-20-9-14(12)11-3-2-4-13(7-11)15(16,17)18/h2-4,7-9,20H,5-6,10,19H2,1H3
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120n/a 250n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM178102
PNG
(N1-Methyl-N1-((4-(3-(trifluoromethyl)phenyl)-1H-py...)
Show SMILES CN(CCN)Cc1c[nH]cc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H18F3N3/c1-21(6-5-19)10-12-8-20-9-14(12)11-3-2-4-13(7-11)15(16,17)18/h2-4,7-9,20H,5-6,10,19H2,1H3
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120n/a 260n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373038
PNG
(CHEMBL407567)
Show SMILES OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O |r|
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
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150n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50142895
PNG
(2-(2-(5-bromo-2-methoxyphenethyl)-3-fluorophenyl)-...)
Show SMILES COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1 |t:20|
Show InChI InChI=1S/C18H18BrFN2O/c1-23-17-8-6-13(19)11-12(17)5-7-14-15(3-2-4-16(14)20)18-21-9-10-22-18/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,21,22)
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160n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was determined against mice melanocortin 4 receptor using [125I]-[NDP]-R-MSH as radioligand in a membranefiltra...


J Med Chem 47: 1602-4 (2004)


Article DOI: 10.1021/jm034244g
BindingDB Entry DOI: 10.7270/Q2JQ10GG
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50142897
PNG
(2-{2-[2-(5-Bromo-2-methoxy-phenyl)-ethyl]-phenyl}-...)
Show SMILES COc1ccc(Br)cc1CCc1ccccc1C1=NCCCN1 |t:19|
Show InChI InChI=1S/C19H21BrN2O/c1-23-18-10-9-16(20)13-15(18)8-7-14-5-2-3-6-17(14)19-21-11-4-12-22-19/h2-3,5-6,9-10,13H,4,7-8,11-12H2,1H3,(H,21,22)
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220n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was determined against mice melanocortin 4 receptor using [125I]-[NDP]-R-MSH as radioligand in a membranefiltra...


J Med Chem 47: 1602-4 (2004)


Article DOI: 10.1021/jm034244g
BindingDB Entry DOI: 10.7270/Q2JQ10GG
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373036
PNG
(CHEMBL259621)
Show SMILES OC(=O)C[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
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450n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Protein arginine methyltransferase 3 (PRMT3)


(Homo sapiens (Human))
BDBM178102
PNG
(N1-Methyl-N1-((4-(3-(trifluoromethyl)phenyl)-1H-py...)
Show SMILES CN(CCN)Cc1c[nH]cc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H18F3N3/c1-21(6-5-19)10-12-8-20-9-14(12)11-3-2-4-13(7-11)15(16,17)18/h2-4,7-9,20H,5-6,10,19H2,1H3
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550n/a 1.10E+3n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373037
PNG
(CHEMBL261332)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)C[N+]([O-])=O
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
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790n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Protein arginine methyltransferase 8 (PRMT8)


(Homo sapiens (Human))
BDBM178101
PNG
(N1-Methyl-N1-((5-(3-(trifluoromethyl)phenyl)-2H-1,...)
Show SMILES CN(CCN)Cc1n[nH]nc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H16F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8,17H2,1H3,(H,18,19,20)
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1.50E+3n/a 3.00E+3n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373039
PNG
(CHEMBL407566)
Show SMILES CC(C)CC(C[N+]([O-])=O)C(O)=O |w:4.4|
Show InChI InChI=1S/C7H13NO4/c1-5(2)3-6(7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)
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2.08E+3n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50142893
PNG
(2-[2-(2,5-Dichloro-thiophen-3-ylmethylsulfanyl)-ph...)
Show SMILES Clc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1 |t:13|
Show InChI InChI=1S/C15H14Cl2N2S2/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15/h1-2,4-5,8H,3,6-7,9H2,(H,18,19)
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2.20E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was determined against mice melanocortin 4 receptor using [125I]-[NDP]-R-MSH as radioligand in a membranefiltra...


J Med Chem 47: 1602-4 (2004)


Article DOI: 10.1021/jm034244g
BindingDB Entry DOI: 10.7270/Q2JQ10GG
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50142896
PNG
(2-[2-(2-Chloro-6-fluoro-benzylsulfanyl)-phenyl]-1,...)
Show SMILES Fc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1 |t:18|
Show InChI InChI=1S/C17H16ClFN2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)
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2.70E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was determined against mice melanocortin 4 receptor using [125I]-[NDP]-R-MSH as radioligand in a membranefiltra...


J Med Chem 47: 1602-4 (2004)


Article DOI: 10.1021/jm034244g
BindingDB Entry DOI: 10.7270/Q2JQ10GG
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM178101
PNG
(N1-Methyl-N1-((5-(3-(trifluoromethyl)phenyl)-2H-1,...)
Show SMILES CN(CCN)Cc1n[nH]nc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H16F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8,17H2,1H3,(H,18,19,20)
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>1.00E+4n/a>2.00E+4n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50142892
PNG
(2-[2-(2,6-Difluoro-benzylsulfanyl)-phenyl]-1,4,5,6...)
Show SMILES Fc1cccc(F)c1CSc1ccccc1C1=NCCCN1 |t:18|
Show InChI InChI=1S/C17H16F2N2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)
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1.58E+4n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound was determined against mice melanocortin 4 receptor using [125I]-[NDP]-R-MSH as radioligand in a membranefiltra...


J Med Chem 47: 1602-4 (2004)


Article DOI: 10.1021/jm034244g
BindingDB Entry DOI: 10.7270/Q2JQ10GG
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM178101
PNG
(N1-Methyl-N1-((5-(3-(trifluoromethyl)phenyl)-2H-1,...)
Show SMILES CN(CCN)Cc1n[nH]nc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H16F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8,17H2,1H3,(H,18,19,20)
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>3.75E+4n/a>7.50E+4n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Protein arginine methyltransferase 3 (PRMT3)


(Homo sapiens (Human))
BDBM178101
PNG
(N1-Methyl-N1-((5-(3-(trifluoromethyl)phenyl)-2H-1,...)
Show SMILES CN(CCN)Cc1n[nH]nc1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H16F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7H,5-6,8,17H2,1H3,(H,18,19,20)
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>5.00E+4n/a>1.00E+5n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373035
PNG
(CHEMBL259221)
Show SMILES OC(=O)C(CC=C)C[N+]([O-])=O |w:3.6|
Show InChI InChI=1S/C6H9NO4/c1-2-3-5(6(8)9)4-7(10)11/h2,5H,1,3-4H2,(H,8,9)
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6.26E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373037
PNG
(CHEMBL261332)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)C[N+]([O-])=O
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
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6.80E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250920
PNG
(CHEMBL4078799)
PDB

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n/an/a 0.0200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250934
PNG
(CHEMBL4066906)
PDB

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n/an/a 0.0400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237874
PNG
(US9394282, 9-9)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250922
PNG
(CHEMBL4096821)
PDB

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n/an/a 0.0600n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250923
PNG
(CHEMBL4072848)
PDB

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n/an/a 0.0700n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250927
PNG
(CHEMBL4071005)
PDB

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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250919
PNG
(CHEMBL4102140)
PDB

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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237869
PNG
(US9394282, 9-4)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(Cl)cc1)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C16H16ClN5O2/c17-11-1-3-12(4-2-11)20-16-13(15(19)23)8-22(21-16)14-9-24-6-5-10(14)7-18/h1-4,8,10,14H,5-6,9H2,(H2,19,23)(H,20,21)/t10-,14+/s2
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n/an/a 0.130n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237900
PNG
(US9394282, 9-35)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C#N)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-17-14(16(20)24)9-23(22-17)15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H2,20,24)(H,21,22)/t12-,15+/s2
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n/an/a 0.150n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250931
PNG
(CHEMBL4079092)
PDB

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n/an/a 0.160n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250928
PNG
(CHEMBL4092626)
PDB

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n/an/a 0.180n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250938
PNG
(CHEMBL4088262)
PDB

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n/an/a 0.190n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50250920
PNG
(CHEMBL4078799)
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237866
PNG
(US9394282, 9-1)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C15H15FN6O2/c16-13-5-10(1-3-19-13)20-15-11(14(18)23)7-22(21-15)12-8-24-4-2-9(12)6-17/h1,3,5,7,9,12H,2,4,8H2,(H2,18,23)(H,19,20,21)/t9-,12+/s2
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n/an/a 0.240n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250930
PNG
(CHEMBL4076473)
PDB

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



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM147735
PNG
(US8962608, 28-47)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1CC[C@@H](C[C@@H]1C#N)N1CCC1 |r|
Show InChI InChI=1/C22H25F3N6O2/c23-22(24,25)19(32)13-2-4-15(5-3-13)28-21-17(20(27)33)12-31(29-21)18-7-6-16(10-14(18)11-26)30-8-1-9-30/h2-5,12,14,16,18-19,32H,1,6-10H2,(H2,27,33)(H,28,29)/t14-,16+,18+,19+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250918
PNG
(CHEMBL4104623)
PDB

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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250929
PNG
(CHEMBL4066193)
PDB

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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250935
PNG
(CHEMBL4085737)
PDB

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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237902
PNG
(US9394282, 9-37)
Show SMILES NC(=O)c1cn(nc1Nc1ccccc1)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C16H17N5O2/c17-8-11-6-7-23-10-14(11)21-9-13(15(18)22)16(20-21)19-12-4-2-1-3-5-12/h1-5,9,11,14H,6-7,10H2,(H2,18,22)(H,19,20)/t11-,14+/s2
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM237874
PNG
(US9394282, 9-9)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
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