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Found 242 hits with Last Name = 'stöckigt' and Initial = 'd'   
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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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8n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Competitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using varying levels of Btn-Ahx-GSRAHSSHLKSKK...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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28n/an/an/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using fixed levels of Btn-Ahx-GSRAHSSHLKSKK...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266307
PNG
(CHEMBL4062266)
Show SMILES CCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C25H24N4O3/c1-5-11-26-18-10-9-17-22-15(18)7-6-8-16(22)23(30)29(24(17)31)19-13-21-20(12-14(19)2)27(3)25(32)28(21)4/h6-10,12-13,26H,5,11H2,1-4H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266297
PNG
(CHEMBL4086958)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(Br)ccc(C1=O)c23
Show InChI InChI=1S/C22H16BrN3O3/c1-11-9-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)13-6-4-5-12-15(23)8-7-14(19(12)13)21(26)28/h4-10H,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266304
PNG
(CHEMBL4072812)
Show SMILES CN1CCN(CC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C27H27N5O3/c1-16-14-22-23(30(4)27(35)29(22)3)15-21(16)32-25(33)18-7-5-6-17-20(31-12-10-28(2)11-13-31)9-8-19(24(17)18)26(32)34/h5-9,14-15H,10-13H2,1-4H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266322
PNG
(CHEMBL4091912)
Show SMILES CN(CCN1CCCC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C29H31N5O3/c1-18-16-24-25(32(4)29(37)31(24)3)17-23(18)34-27(35)20-9-7-8-19-22(11-10-21(26(19)20)28(34)36)30(2)14-15-33-12-5-6-13-33/h7-11,16-17H,5-6,12-15H2,1-4H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266306
PNG
(CHEMBL4092917)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCC1
Show InChI InChI=1S/C27H26N4O3/c1-16-14-22-23(29(3)27(34)28(22)2)15-21(16)31-25(32)18-9-7-8-17-20(30-12-5-4-6-13-30)11-10-19(24(17)18)26(31)33/h7-11,14-15H,4-6,12-13H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266338
PNG
(CHEMBL4059651)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCCO)ccc(C1=O)c23
Show InChI InChI=1S/C26H25N3O4/c1-15-13-21-22(28(3)26(33)27(21)2)14-20(15)29-24(31)18-9-6-8-17-16(7-4-5-12-30)10-11-19(23(17)18)25(29)32/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266298
PNG
(CHEMBL4075478)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(Cl)ccc(C1=O)c23
Show InChI InChI=1S/C22H16ClN3O3/c1-11-9-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)13-6-4-5-12-15(23)8-7-14(19(12)13)21(26)28/h4-10H,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181506
PNG
(CHEMBL3819038)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCc1cccc(Cl)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H24Cl2N6O2/c1-2-30(21(33)14-32)20-13-31(29-22(20)17-6-8-18(24)9-7-17)23(28-15-26)27-11-10-16-4-3-5-19(25)12-16/h3-9,12,20,32H,2,10-11,13-14H2,1H3,(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266300
PNG
(CHEMBL4077317)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(O)cc(C1=O)c23
Show InChI InChI=1S/C22H17N3O4/c1-11-7-17-18(24(3)22(29)23(17)2)10-16(11)25-20(27)14-6-4-5-12-8-13(26)9-15(19(12)14)21(25)28/h4-10,26H,1-3H3
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n/an/a 13n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266340
PNG
(CHEMBL4076067)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C30H31N5O3/c1-18-15-25-26(32(3)30(38)31(25)2)16-24(18)35-28(36)21-6-4-5-20-23(10-9-22(27(20)21)29(35)37)34-13-11-33(12-14-34)17-19-7-8-19/h4-6,9-10,15-16,19H,7-8,11-14,17H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266305
PNG
(CHEMBL4104538)
Show SMILES COC1CCN(CC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C28H28N4O4/c1-16-14-23-24(30(3)28(35)29(23)2)15-22(16)32-26(33)19-7-5-6-18-21(9-8-20(25(18)19)27(32)34)31-12-10-17(36-4)11-13-31/h5-9,14-15,17H,10-13H2,1-4H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50075102
PNG
(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using Biotinaminohexanoyl-GSRAHSSHLKSKKGQSTSRH as substrate after 75 mi...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266301
PNG
(CHEMBL4081145)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(Br)cc(C1=O)c23
Show InChI InChI=1S/C22H16BrN3O3/c1-11-7-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)14-6-4-5-12-8-13(23)9-15(19(12)14)21(26)28/h4-10H,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266303
PNG
(CHEMBL4065133)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCC(O)CC1
Show InChI InChI=1S/C27H26N4O4/c1-15-13-22-23(29(3)27(35)28(22)2)14-21(15)31-25(33)18-6-4-5-17-20(30-11-9-16(32)10-12-30)8-7-19(24(17)18)26(31)34/h4-8,13-14,16,32H,9-12H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180967
PNG
(CHEMBL3818487)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(F)cc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H19Cl2F3N6O3/c1-2-32(19(35)10-34)18-9-33(31-20(18)12-3-4-16(23)17(24)5-12)22(29-11-28)30-14-6-13(25)7-15(8-14)36-21(26)27/h3-8,18,21,34H,2,9-10H2,1H3,(H,29,30)/t18-/s2
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266341
PNG
(CHEMBL4099171)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(cc(C1=O)c23)C#N
Show InChI InChI=1S/C23H16N4O3/c1-12-7-18-19(26(3)23(30)25(18)2)10-17(12)27-21(28)15-6-4-5-14-8-13(11-24)9-16(20(14)15)22(27)29/h4-10H,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266314
PNG
(CHEMBL4064164)
Show SMILES CN(C)CCN1CCN(CC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C30H34N6O3/c1-19-17-25-26(33(5)30(39)32(25)4)18-24(19)36-28(37)21-8-6-7-20-23(10-9-22(27(20)21)29(36)38)35-15-13-34(14-16-35)12-11-31(2)3/h6-10,17-18H,11-16H2,1-5H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181504
PNG
(CHEMBL3818898)
Show SMILES CCCCN\C(=N\C#N)N1CC(N(CC)C(=O)CO)C(=N1)c1ccc(Cl)cc1
Show InChI InChI=1/C19H25ClN6O2/c1-3-5-10-22-19(23-13-21)26-11-16(25(4-2)17(28)12-27)18(24-26)14-6-8-15(20)9-7-14/h6-9,16,27H,3-5,10-12H2,1-2H3,(H,22,23)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181502
PNG
(CHEMBL3818510)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)COC
Show InChI InChI=1/C22H21Cl3N6O2/c1-3-30(20(32)12-33-2)19-11-31(29-21(19)14-4-6-15(23)7-5-14)22(27-13-26)28-16-8-9-17(24)18(25)10-16/h4-10,19H,3,11-12H2,1-2H3,(H,27,28)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266326
PNG
(CHEMBL4076603)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(N)cc(C1=O)c23
Show InChI InChI=1S/C22H18N4O3/c1-11-7-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)14-6-4-5-12-8-13(23)9-15(19(12)14)21(26)28/h4-10H,23H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266298
PNG
(CHEMBL4075478)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(Cl)ccc(C1=O)c23
Show InChI InChI=1S/C22H16ClN3O3/c1-11-9-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)13-6-4-5-12-15(23)8-7-14(19(12)13)21(26)28/h4-10H,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180973
PNG
(CHEMBL3819284)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C23H23ClF2N6O3/c1-3-31(20(34)12-33)19-11-32(30-21(19)15-7-8-18(24)14(2)9-15)23(28-13-27)29-16-5-4-6-17(10-16)35-22(25)26/h4-10,19,22,33H,3,11-12H2,1-2H3,(H,28,29)/t19-/s2
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181505
PNG
(CHEMBL3819204)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCC1CC1)=N/C#N)C(=O)CO
Show InChI InChI=1/C20H25ClN6O2/c1-2-26(18(29)12-28)17-11-27(20(24-13-22)23-10-9-14-3-4-14)25-19(17)15-5-7-16(21)8-6-15/h5-8,14,17,28H,2-4,9-12H2,1H3,(H,23,24)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50032927
PNG
(CHEMBL3356143 | N-[2,3-Dihydro-1,3-dimethyl-2-oxo-...)
Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCCC1
Show InChI InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthe...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180968
PNG
(CHEMBL3818080)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1ccc(Cl)c(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H19Cl3F2N6O3/c1-2-32(19(35)10-34)17-9-33(31-20(17)12-3-5-14(23)16(25)7-12)22(29-11-28)30-13-4-6-15(24)18(8-13)36-21(26)27/h3-8,17,21,34H,2,9-10H2,1H3,(H,29,30)/t17-/s2
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181513
PNG
(CHEMBL3819237)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C21H19Cl3N6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-16(23)17(24)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181507
PNG
(CHEMBL3818421)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCCC(F)(F)F)=N/C#N)C(=O)CO
Show InChI InChI=1/C19H22ClF3N6O2/c1-2-28(16(31)11-30)15-10-29(27-17(15)13-4-6-14(20)7-5-13)18(26-12-24)25-9-3-8-19(21,22)23/h4-7,15,30H,2-3,8-11H2,1H3,(H,25,26)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180971
PNG
(CHEMBL3818322)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H19Cl2F3N6O3/c1-2-32(19(35)11-34)18-10-33(31-20(18)13-6-7-16(23)17(24)8-13)21(29-12-28)30-14-4-3-5-15(9-14)36-22(25,26)27/h3-9,18,34H,2,10-11H2,1H3,(H,29,30)/t18-/s2
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266297
PNG
(CHEMBL4086958)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(Br)ccc(C1=O)c23
Show InChI InChI=1S/C22H16BrN3O3/c1-11-9-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)13-6-4-5-12-15(23)8-7-14(19(12)13)21(26)28/h4-10H,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266305
PNG
(CHEMBL4104538)
Show SMILES COC1CCN(CC1)c1ccc2C(=O)N(C(=O)c3cccc1c23)c1cc2n(C)c(=O)n(C)c2cc1C
Show InChI InChI=1S/C28H28N4O4/c1-16-14-23-24(30(3)28(35)29(23)2)15-22(16)32-26(33)19-7-5-6-18-21(9-8-20(25(18)19)27(32)34)31-12-10-17(36-4)11-13-31/h5-9,14-15,17H,10-13H2,1-4H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266293
PNG
(CHEMBL4064292)
Show SMILES CN(C)c1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C23H20N4O3/c1-24(2)16-11-17-18(26(4)23(30)25(17)3)12-19(16)27-21(28)14-9-5-7-13-8-6-10-15(20(13)14)22(27)29/h5-12H,1-4H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266299
PNG
(CHEMBL4068180)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C22H16N4O5/c1-11-7-17-18(24(3)22(29)23(17)2)10-16(11)25-20(27)14-6-4-5-12-8-13(26(30)31)9-15(19(12)14)21(25)28/h4-10H,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181509
PNG
(CHEMBL3817930)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(F)c(Cl)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C21H19Cl2FN6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-17(24)16(23)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181511
PNG
(CHEMBL3819343)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(OC(F)F)cc1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-3-5-15(23)6-4-14)22(27-13-26)28-16-7-9-17(10-8-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)
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BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180955
PNG
(CHEMBL3818617)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/s2
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n/an/a 60n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 2xc-myc-tagged human SMYD2 transfected in human MDA-MB-231 cells assessed as reduction in AHNAK methylation after 72 hrs by ...


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50266292
PNG
(CHEMBL4098824)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3
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n/an/a 60n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed ...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266302
PNG
(CHEMBL4067968)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCOCC1
Show InChI InChI=1S/C26H24N4O4/c1-15-13-21-22(28(3)26(33)27(21)2)14-20(15)30-24(31)17-6-4-5-16-19(29-9-11-34-12-10-29)8-7-18(23(16)17)25(30)32/h4-8,13-14H,9-12H2,1-3H3
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n/an/a 61n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266326
PNG
(CHEMBL4076603)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3cc(N)cc(C1=O)c23
Show InChI InChI=1S/C22H18N4O3/c1-11-7-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)14-6-4-5-12-8-13(23)9-15(19(12)14)21(26)28/h4-10H,23H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266303
PNG
(CHEMBL4065133)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCC(O)CC1
Show InChI InChI=1S/C27H26N4O4/c1-15-13-22-23(29(3)27(35)28(22)2)14-21(15)31-25(33)18-6-4-5-17-20(30-11-9-16(32)10-12-30)8-7-19(24(17)18)26(31)34/h4-8,13-14,16,32H,9-12H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266285
PNG
(CHEMBL4086276)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCO)ccc(C1=O)c23
Show InChI InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50181512
PNG
(CHEMBL3819277 | US10023539, Example WO 2006/07235...)
Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)
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n/an/a 70n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at PAR1 (unknown origin)


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50266338
PNG
(CHEMBL4059651)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(CCCCO)ccc(C1=O)c23
Show InChI InChI=1S/C26H25N3O4/c1-15-13-21-22(28(3)26(33)27(21)2)14-20(15)29-24(31)18-9-6-8-17-16(7-4-5-12-30)10-11-19(23(17)18)25(29)32/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3
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Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C...


J Med Chem 60: 4002-4022 (2017)

More data for this
Ligand-Target Pair
SET and MYND domain-containing protein 2 (SMYD2)


(Homo sapiens (Human))
BDBM50180970
PNG
(CHEMBL3819554)
Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC)c1)=N/C#N)C(=O)CO
Show InChI InChI=1/C22H22Cl2N6O3/c1-3-29(20(32)12-31)19-11-30(28-21(19)14-7-8-17(23)18(24)9-14)22(26-13-25)27-15-5-4-6-16(10-15)33-2/h4-10,19,31H,3,11-12H2,1-2H3,(H,26,27)/t19-/s2
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n/an/a 71n/an/an/an/an/an/a



BAYER Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay


J Med Chem 59: 4578-600 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5
More data for this
Ligand-Target Pair
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