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Compile Data Set for Download or QSAR

Found 170 hits with Last Name = 'liu' and Initial = 'yc'   
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 8


(Homo sapiens (Human))
BDBM50243294
PNG
(CHEMBL4094513)
PDB

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n/an/a 1.10n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50243294
PNG
(CHEMBL4094513)
PDB
MMDB

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n/an/a 1.10n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM50243294
PNG
(CHEMBL4094513)
PDB

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n/an/a 1.20n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50243294
PNG
(CHEMBL4094513)
PDB
MMDB

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n/an/a 5.30n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50243295
PNG
(CHEMBL4084293)
PDB
MMDB

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n/an/a 6n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM151611
PNG
(SP-2509 | US8987335, 12 | US9555024, 12)
Show SMILES C\C(=N/NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)/b21-13+
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n/an/a 11n/an/an/an/a7.525



China Pharmaceutical University



Assay Description
The LSD1 screening biochemical assay was performed by Shanghai ChemPartner Co. Ltd and the detailed protocol was shown as followed. The AlphaLISA ass...


Bioorg Chem 72: 182-189 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.006
BindingDB Entry DOI: 10.7270/Q2PC3179
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 3


(Homo sapiens)
BDBM50243294
PNG
(CHEMBL4094513)
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n/an/a 22n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242394
PNG
(CHEMBL4074788)
PDB
MMDB

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n/an/a 38n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242395
PNG
(CHEMBL4079798)
PDB
MMDB

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n/an/a 56n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10124009, C...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071321
PNG
(CHEMBL3410000)
Show SMILES Cc1c(Br)cc(cc1S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C15H17BrN2O3S2/c1-9-12(16)6-10(13-8-22-15(19)17-13)7-14(9)23(20,21)18-11-4-2-3-5-11/h6-8,11,18H,2-5H2,1H3,(H,17,19)
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n/an/a 60n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242396
PNG
(CHEMBL4060352)
PDB
MMDB

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n/an/a 60n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071105
PNG
(CHEMBL3410003)
Show SMILES O=C(Nc1cc(cc(c1)S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1)C1CC1
Show InChI InChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23)
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n/an/a 60n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242387
PNG
(CHEMBL4066336)
PDB
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n/an/a 61n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242383
PNG
(CHEMBL4068257)
PDB
MMDB

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n/an/a 62n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50243294
PNG
(CHEMBL4094513)
PDB

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n/an/a 63n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242390
PNG
(CHEMBL4069039)
PDB
MMDB

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n/an/a 68n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242371
PNG
(CHEMBL4062354)
PDB
MMDB

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n/an/a 75n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242389
PNG
(CHEMBL4104051)
PDB
MMDB

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n/an/a 76n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)|
Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071101
PNG
(CHEMBL3410007)
Show SMILES O=C(Nc1cc(cc(c1)S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1)c1cccs1
Show InChI InChI=1S/C19H19N3O4S3/c23-18(17-6-3-7-27-17)20-14-8-12(16-11-28-19(24)21-16)9-15(10-14)29(25,26)22-13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2,(H,20,23)(H,21,24)
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n/an/a 100n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242380
PNG
(CHEMBL4090349)
PDB
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n/an/a 103n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242379
PNG
(CHEMBL4089659)
PDB
MMDB

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n/an/a 107n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242393
PNG
(CHEMBL4081568)
PDB
MMDB

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n/an/a 113n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242386
PNG
(CHEMBL4087685)
PDB
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n/an/a 116n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242391
PNG
(CHEMBL4096301)
PDB
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Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071272
PNG
(CHEMBL3409996)
Show SMILES Nc1ccc(cc1S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C14H17N3O3S2/c15-11-6-5-9(12-8-21-14(18)16-12)7-13(11)22(19,20)17-10-3-1-2-4-10/h5-8,10,17H,1-4,15H2,(H,16,18)
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n/an/a 120n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242392
PNG
(CHEMBL4073887)
PDB
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n/an/a 130n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071106
PNG
(CHEMBL3410002)
Show SMILES Cc1c(N)cc(cc1S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C15H19N3O3S2/c1-9-12(16)6-10(13-8-22-15(19)17-13)7-14(9)23(20,21)18-11-4-2-3-5-11/h6-8,11,18H,2-5,16H2,1H3,(H,17,19)
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n/an/a 140n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6B


(Homo sapiens (Human))
BDBM60875
PNG
(3-((6-(4,5-Dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(...)
Show SMILES OC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay


Bioorg Med Chem Lett 26: 721-5 (2016)


BindingDB Entry DOI: 10.7270/Q2P55QC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 6B


(Homo sapiens (Human))
BDBM50140574
PNG
(CHEMBL3753391)
Show SMILES OC(=O)CCNc1nc(cc(n1)-n1cccn1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C20H22N6O2/c27-19(28)6-10-21-20-23-17(14-18(24-20)26-11-3-9-22-26)25-12-7-15-4-1-2-5-16(15)8-13-25/h1-5,9,11,14H,6-8,10,12-13H2,(H,27,28)(H,21,23,24)
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n/an/a 150n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay


Bioorg Med Chem Lett 26: 721-5 (2016)


BindingDB Entry DOI: 10.7270/Q2P55QC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242384
PNG
(CHEMBL4089435)
PDB
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Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242381
PNG
(CHEMBL4098066)
PDB
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Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071103
PNG
(CHEMBL3410005)
Show SMILES CCCC(=O)Nc1cc(cc(c1)S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C18H23N3O4S2/c1-2-5-17(22)19-14-8-12(16-11-26-18(23)20-16)9-15(10-14)27(24,25)21-13-6-3-4-7-13/h8-11,13,21H,2-7H2,1H3,(H,19,22)(H,20,23)
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Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6B


(Homo sapiens (Human))
BDBM50140567
PNG
(CHEMBL3752893)
Show SMILES OC(=O)CCNc1nc(cc(n1)-c1nccs1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C20H21N5O2S/c26-18(27)5-8-22-20-23-16(19-21-9-12-28-19)13-17(24-20)25-10-6-14-3-1-2-4-15(14)7-11-25/h1-4,9,12-13H,5-8,10-11H2,(H,26,27)(H,22,23,24)
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n/an/a 200n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay


Bioorg Med Chem Lett 26: 721-5 (2016)


BindingDB Entry DOI: 10.7270/Q2P55QC2
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6B


(Homo sapiens (Human))
BDBM50140345
PNG
(CHEMBL3752179)
Show SMILES OC(=O)CCNc1nc(cc(n1)-n1ccnn1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C19H21N7O2/c27-18(28)5-8-20-19-22-16(13-17(23-19)26-12-9-21-24-26)25-10-6-14-3-1-2-4-15(14)7-11-25/h1-4,9,12-13H,5-8,10-11H2,(H,27,28)(H,20,22,23)
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n/an/a 210n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay


Bioorg Med Chem Lett 26: 721-5 (2016)


BindingDB Entry DOI: 10.7270/Q2P55QC2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071203
PNG
(CHEMBL3409992)
Show SMILES Cc1ccc(cc1S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C15H18N2O3S2/c1-10-6-7-11(13-9-21-15(18)16-13)8-14(10)22(19,20)17-12-4-2-3-5-12/h6-9,12,17H,2-5H2,1H3,(H,16,18)
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Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071104
PNG
(CHEMBL3410004)
Show SMILES Cc1c(NC(=O)C2CC2)cc(cc1S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C19H23N3O4S2/c1-11-15(20-18(23)12-6-7-12)8-13(16-10-27-19(24)21-16)9-17(11)28(25,26)22-14-4-2-3-5-14/h8-10,12,14,22H,2-7H2,1H3,(H,20,23)(H,21,24)
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Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242372
PNG
(CHEMBL4068918)
PDB
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n/an/a 243n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071099
PNG
(CHEMBL3410009)
Show SMILES CNc1cc(cc(c1C)S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C16H21N3O3S2/c1-10-13(17-2)7-11(14-9-23-16(20)18-14)8-15(10)24(21,22)19-12-5-3-4-6-12/h7-9,12,17,19H,3-6H2,1-2H3,(H,18,20)
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Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)|
Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD3 (unknown origin) by fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071270
PNG
(CHEMBL3409994)
Show SMILES Clc1ccc(cc1S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C14H15ClN2O3S2/c15-11-6-5-9(12-8-21-14(18)16-12)7-13(11)22(19,20)17-10-3-1-2-4-10/h5-8,10,17H,1-4H2,(H,16,18)
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n/an/a 250n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242385
PNG
(CHEMBL4101471)
PDB
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n/an/a 258n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6B


(Homo sapiens (Human))
BDBM50140680
PNG
(CHEMBL3753740)
Show SMILES OC(=O)CCNc1nc(cc(n1)-n1nccn1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C19H21N7O2/c27-18(28)5-8-20-19-23-16(13-17(24-19)26-21-9-10-22-26)25-11-6-14-3-1-2-4-15(14)7-12-25/h1-4,9-10,13H,5-8,11-12H2,(H,27,28)(H,20,23,24)
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n/an/a 270n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay


Bioorg Med Chem Lett 26: 721-5 (2016)


BindingDB Entry DOI: 10.7270/Q2P55QC2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50071275
PNG
(CHEMBL3409999)
Show SMILES Brc1cc(cc(c1)S(=O)(=O)NC1CCCC1)-c1csc(=O)[nH]1
Show InChI InChI=1S/C14H15BrN2O3S2/c15-10-5-9(13-8-21-14(18)16-13)6-12(7-10)22(19,20)17-11-3-1-2-4-11/h5-8,11,17H,1-4H2,(H,16,18)
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Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242382
PNG
(CHEMBL4059612)
PDB
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n/an/a 327n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242373
PNG
(CHEMBL4079696)
PDB
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n/an/a 336n/an/an/an/an/an/a



Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50245903
PNG
(CHEMBL4073964)
PDB
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n/an/a 390n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50242375
PNG
(CHEMBL4063539)
PDB
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Nanchang University

Curated by ChEMBL




Bioorg Med Chem 25: 3315-3329 (2017)


Article DOI: 10.1016/j.bmc.2017.04.019
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition of BRD3 (unknown origin) by fluorescence anisotrophy


J Med Chem 58: 1281-97 (2015)


Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX
More data for this
Ligand-Target Pair
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