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Compile Data Set for Download or QSAR

Found 207 hits with Last Name = 'panchal' and Initial = 'sc'   
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
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241662
PNG
(CHEMBL4104741)
PDB

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



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241660
PNG
(CHEMBL4084398)
PDB

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



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50235631
PNG
(CHEMBL4060827)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)C1CCc2cccc(F)c12 |r|
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0.700n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r|
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r|
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241655
PNG
(CHEMBL4071358)
PDB

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3n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50235648
PNG
(CHEMBL4081496)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O |r|
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3n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241646
PNG
(CHEMBL4102320)
PDB

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3n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223985
PNG
(rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12 |r|
Show InChI InChI=1/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/s2
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4 -47.9n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM223985
PNG
(rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12 |r|
Show InChI InChI=1/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/s2
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4n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256398
PNG
(CHEMBL4064089)
Show InChI InChI=1S/C22H20FN3O4S/c1-3-31(28,29)25-15-6-9-20(30-16-7-4-14(23)5-8-16)18(12-15)19-13-26(2)21-17(19)10-11-24-22(21)27/h4-13,25H,3H2,1-2H3,(H,24,27)
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5.5n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241650
PNG
(CHEMBL4100850)
PDB

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8n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256359
PNG
(CHEMBL4064625)
PDB

KEGG

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10n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50235626
PNG
(CHEMBL4075197)
Show SMILES CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1cn(C)c2ccccc12 |r|
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10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241648
PNG
(CHEMBL4072980)
PDB

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10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256402
PNG
(CHEMBL4096183)
Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)21-15(17)8-9-25-22(21)28/h4-12,26H,3H2,1-2H3,(H,25,28)
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11n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256354
PNG
(CHEMBL4097720)
Show InChI InChI=1S/C22H18F2N2O4S/c1-26-11-17(15-7-8-25-22(27)21(15)26)16-9-13(12-31(2,28)29)3-5-19(16)30-20-6-4-14(23)10-18(20)24/h3-11H,12H2,1-2H3,(H,25,27)
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11n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241645
PNG
(CHEMBL4078052)
PDB

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12n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM342597
PNG
(N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindo...)
Show SMILES Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
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14n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256372
PNG
(CHEMBL4074813)
PDB

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16n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:6|
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
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17n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256360
PNG
(CHEMBL4068902)
Show InChI InChI=1S/C21H18N2O4S/c1-23-13-18(16-10-11-22-21(24)20(16)23)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24)
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17n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256406
PNG
(CHEMBL4079684)
Show InChI InChI=1S/C21H17F2N3O4S/c1-26-11-16(14-7-8-24-21(27)20(14)26)15-10-13(25-31(2,28)29)4-6-18(15)30-19-5-3-12(22)9-17(19)23/h3-11,25H,1-2H3,(H,24,27)
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17n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241659
PNG
(CHEMBL4079004)
PDB

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18n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241657
PNG
(CHEMBL4077899)
PDB

UniProtKB/SwissProt

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18n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM342597
PNG
(N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindo...)
Show SMILES Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
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18n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50158624
PNG
(CHEMBL3786012)
Show SMILES Cc1[nH]c(c2CCNC(=O)c12)-c1cc(ccc1Oc1ccc(F)cc1F)S(C)(=O)=O
Show InChI InChI=1S/C21H18F2N2O4S/c1-11-19-14(7-8-24-21(19)26)20(25-11)15-10-13(30(2,27)28)4-6-17(15)29-18-5-3-12(22)9-16(18)23/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,26)
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27n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256358
PNG
(CHEMBL4086135)
PDB

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30n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM342597
PNG
(N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindo...)
Show SMILES Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
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33n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50158624
PNG
(CHEMBL3786012)
Show SMILES Cc1[nH]c(c2CCNC(=O)c12)-c1cc(ccc1Oc1ccc(F)cc1F)S(C)(=O)=O
Show InChI InChI=1S/C21H18F2N2O4S/c1-11-19-14(7-8-24-21(19)26)20(25-11)15-10-13(30(2,27)28)4-6-17(15)29-18-5-3-12(22)9-16(18)23/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,26)
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34n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM342597
PNG
(N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindo...)
Show SMILES Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
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35n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256355
PNG
(CHEMBL4102516)
PDB

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37n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50158624
PNG
(CHEMBL3786012)
Show SMILES Cc1[nH]c(c2CCNC(=O)c12)-c1cc(ccc1Oc1ccc(F)cc1F)S(C)(=O)=O
Show InChI InChI=1S/C21H18F2N2O4S/c1-11-19-14(7-8-24-21(19)26)20(25-11)15-10-13(30(2,27)28)4-6-17(15)29-18-5-3-12(22)9-16(18)23/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,26)
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38n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM342597
PNG
(N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindo...)
Show SMILES Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
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38n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256399
PNG
(CHEMBL4087079)
Show InChI InChI=1S/C21H21N3O4S/c1-13-19-16(10-11-22-21(19)25)20(23-13)17-12-14(24-29(2,26)27)8-9-18(17)28-15-6-4-3-5-7-15/h3-9,12,23-24H,10-11H2,1-2H3,(H,22,25)
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41n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241656
PNG
(CHEMBL4092154)
PDB

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42n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256397
PNG
(CHEMBL4088466)
Show InChI InChI=1S/C21H16F2N2O4S/c1-25-11-16(14-7-8-24-21(26)20(14)25)15-10-13(30(2,27)28)4-6-18(15)29-19-5-3-12(22)9-17(19)23/h3-11H,1-2H3,(H,24,26)
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77n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256361
PNG
(CHEMBL4095264)
PDB

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77n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241647
PNG
(CHEMBL4067115)
PDB

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80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256371
PNG
(CHEMBL4067320)
Show InChI InChI=1S/C21H19F2N3O4S/c1-11-19-14(7-8-24-21(19)27)20(25-11)15-10-13(26-31(2,28)29)4-6-17(15)30-18-5-3-12(22)9-16(18)23/h3-6,9-10,25-26H,7-8H2,1-2H3,(H,24,27)
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84n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50241661
PNG
(CHEMBL4103307)
PDB

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91n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM342610
PNG
(US9776990, Example 53 | methyl 3-(3-methyl-4-oxo-4...)
Show SMILES COC(=O)c1ccc(Oc2ccccc2)c(c1)-c1[nH]c(C)c2c1CCCC2=O
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91n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM342603
PNG
(N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-4,5,6...)
Show SMILES Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
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97n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256397
PNG
(CHEMBL4088466)
Show InChI InChI=1S/C21H16F2N2O4S/c1-25-11-16(14-7-8-24-21(26)20(14)25)15-10-13(30(2,27)28)4-6-18(15)29-19-5-3-12(22)9-17(19)23/h3-11H,1-2H3,(H,24,26)
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98n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50158624
PNG
(CHEMBL3786012)
Show SMILES Cc1[nH]c(c2CCNC(=O)c12)-c1cc(ccc1Oc1ccc(F)cc1F)S(C)(=O)=O
Show InChI InChI=1S/C21H18F2N2O4S/c1-11-19-14(7-8-24-21(19)26)20(25-11)15-10-13(30(2,27)28)4-6-17(15)29-18-5-3-12(22)9-16(18)23/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,26)
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110n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50235656
PNG
(CHEMBL4085375)
Show SMILES CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccccc1 |r|
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110n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 60: 8321-8335 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00576
BindingDB Entry DOI: 10.7270/Q2TM7D8G
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM342597
PNG
(N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindo...)
Show SMILES Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
PDB
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110n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50256395
PNG
(CHEMBL4103937)
Show InChI InChI=1S/C20H16N2O2/c1-22-13-17(16-11-12-21-20(23)19(16)22)15-9-5-6-10-18(15)24-14-7-3-2-4-8-14/h2-13H,1H3,(H,21,23)
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120n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
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