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Compile Data Set for Download or QSAR

Found 261 hits with Last Name = 'harki' and Initial = 'da'   
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50443232
PNG
(CHEMBL3086883)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3|
Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
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<85n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human 6x-His-tagged BRD4 bromodomain 1 expressed in Escherichia coli


J Med Chem 61: 9316-9334 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01248
BindingDB Entry DOI: 10.7270/Q25T3PRQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50443232
PNG
(CHEMBL3086883)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3|
Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
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100n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human 6x-His-tagged BRD3 bromodomain 1 expressed in Escherichia coli


J Med Chem 61: 9316-9334 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01248
BindingDB Entry DOI: 10.7270/Q25T3PRQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50443232
PNG
(CHEMBL3086883)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3|
Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
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140n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human 6x-His-tagged BRD3 bromodomain 2 expressed in Escherichia coli


J Med Chem 61: 9316-9334 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01248
BindingDB Entry DOI: 10.7270/Q25T3PRQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM149404
PNG
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
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303n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged EGFR (668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50443232
PNG
(CHEMBL3086883)
Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3|
Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
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340n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human 6x-His-tagged BRD4 bromodomain 2 expressed in Escherichia coli


J Med Chem 61: 9316-9334 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01248
BindingDB Entry DOI: 10.7270/Q25T3PRQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of JNK2 (unknown origin) after 1 hr


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of JNK3 (unknown origin) after 1 hr by FRET-based assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) after 1 hr


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Exportin-1


(Homo sapiens (Human))
BDBM50245464
PNG
(CHEBI:52646 | LEPTOMYCIN B)
Show SMILES CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O |r,c:9|
Show InChI InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50245477
PNG
(CHEMBL4073900)
Show SMILES CCCCCC\C=C/CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](NC(=O)\C=C\1)C(C)C |r,t:64|
Show InChI InChI=1S/C48H75N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h14-15,17-22,28-30,32,34-37,41-43,56-59H,9-13,16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b15-14-,22-19+/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of human calpain 1 protease using Ac-LLY-AFC as substrate after 1 hr by fluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM259808
PNG
(US9505766, 74 | US9505766, CN-NHiPr (7))
Show SMILES CC(C)NC(=O)C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)\C#N
Show InChI InChI=1S/C23H26N6O2/c1-14(2)28-23(31)17(12-24)11-18-19(16-7-5-15(3)6-8-16)20-21(25)26-13-27-22(20)29(18)9-4-10-30/h5-8,11,13-14,30H,4,9-10H2,1-3H3,(H,28,31)(H2,25,26,27)/b17-11+
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n/an/a 5n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM259806
PNG
(US9505766, CN-OtBu (5))
Show SMILES Cc1ccc(cc1)-c1c(\C=C(/C#N)C(=O)OC(C)(C)C)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+
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n/an/a 7n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Exportin-1


(Homo sapiens (Human))
BDBM50245476
PNG
(CHEMBL4088268)
Show SMILES CC\C(\C=C\[C@H]1CC=CC(=O)O1)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C |r,c:7|
Show InChI InChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21-/t24-,25+,26-,27+,29-,31-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10|
Show InChI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha-PLAP (unknown origin)


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584413
PNG
(CHEMBL5084290)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(cc2)C(F)(F)F)c1
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00300
BindingDB Entry DOI: 10.7270/Q20R9TCG
More data for this
Ligand-Target Pair
Exportin-1


(Homo sapiens (Human))
BDBM50245473
PNG
(CHEMBL4077955)
Show SMILES CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\C(C)C |r,c:9|
Show InChI InChI=1S/C15H22O2/c1-5-13(10-11(2)3)7-8-14-12(4)6-9-15(16)17-14/h6-12,14H,5H2,1-4H3/b8-7+,13-10-/t12-,14-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens (Human))
BDBM50245461
PNG
(CHEMBL4068569)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C(F)=C/C[C@H](C)OC2=O |r,c:20,t:10|
Show InChI InChI=1S/C19H21FO7/c1-10-6-7-13(20)17(23)18(24)14(21)5-3-4-11-8-12(26-2)9-15(22)16(11)19(25)27-10/h3-4,7-10,14,18,21-22,24H,5-6H2,1-2H3/b4-3+,13-7+/t10-,14-,18-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha-PLAP (unknown origin)


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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 51n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by alphascreen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Inhibition of BRD3 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584418
PNG
(CHEMBL5082732)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2[C@H]2CCN(CCN(C)C)C2)-c2ccc(cc2)C(F)(F)F)c1 |r|
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584403
PNG
(CHEMBL5078890)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584412
PNG
(CHEMBL5085224)
Show SMILES CCc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2C2CCN(CCN(C)C)CC2)-c2ccc(cc2)C(F)(F)F)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584414
PNG
(CHEMBL5087797)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCN(CCN(C)C)CC2)-c2ccc(cc2)C(F)(F)F)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584400
PNG
(CHEMBL5075050)
Show SMILES CCc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584393
PNG
(CHEMBL5085236)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Inhibition of BRD4 D2 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Inhibition of BRD3 D2 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584408
PNG
(CHEMBL5086716)
Show SMILES Cc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2[C@H]2CCN(CCN)C2)-c2ccc(I)cc2)c1 |r|
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584416
PNG
(CHEMBL5090760)
Show SMILES CCc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2[C@H]2CCN(CCN(C)C)C2)-c2ccc(cc2)C(F)(F)F)c1 |r|
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584399
PNG
(CHEMBL5089270)
Show SMILES CC(C)(C)c1cccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Inhibition of BRD2 D2 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Inhibition of BRDT D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50582040
PNG
(CHEMBL5083660)
Show SMILES CN(C)CCN1CCC(CC1)n1nnc(C)c1-c1cccc(Oc2cc(C)cc(C)c2)n1
PDB

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TBA

Assay Description
Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
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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TBA

Assay Description
Inhibition of BRD2 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584395
PNG
(CHEMBL5088918)
Show SMILES Cc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584393
PNG
(CHEMBL5085236)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by alphascreen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584392
PNG
(CHEMBL5081513)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(Br)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584398
PNG
(CHEMBL5079869)
Show SMILES CCc1cccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM259804
PNG
(US9505766, Me acrylate (2))
Show SMILES COC(=O)\C=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
Show InChI InChI=1S/C20H22N4O3/c1-13-4-6-14(7-5-13)17-15(8-9-16(26)27-2)24(10-3-11-25)20-18(17)19(21)22-12-23-20/h4-9,12,25H,3,10-11H2,1-2H3,(H2,21,22,23)/b9-8+
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n/an/a 250n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs


J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584410
PNG
(CHEMBL5082969)
Show SMILES Cc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2[C@@H]2CCN(CCN)C2)-c2ccc(I)cc2)c1 |r|
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584402
PNG
(CHEMBL5087306)
Show SMILES Cc1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50584413
PNG
(CHEMBL5084290)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(cc2)C(F)(F)F)c1
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00300
BindingDB Entry DOI: 10.7270/Q20R9TCG
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584413
PNG
(CHEMBL5084290)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(cc2)C(F)(F)F)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584390
PNG
(CHEMBL5085763)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(cc2)C(F)(F)F)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584411
PNG
(CHEMBL5084552)
Show SMILES CCc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(cc2)C(F)(F)F)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584401
PNG
(CHEMBL5091410)
Show SMILES Clc1cc(Cl)cc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50584392
PNG
(CHEMBL5081513)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(Br)cc2)c1
PDB

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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by alphascreen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
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