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Compile Data Set for Download or QSAR

Found 297 hits Enz. Inhib. hit(s) with Target = 'Peregrin'   
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
Peregrin


(Homo sapiens (Human))
BDBM50189403
PNG
(CHEMBL3828191)
Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCNC[C@H]1C
Show InChI InChI=1/C22H27N5O3/c1-14-13-23-9-10-27(14)17-12-19-18(25(2)22(29)26(19)3)11-16(17)24-21(28)15-7-5-6-8-20(15)30-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)/t14-/s2
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n/an/an/a 0.316n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BRPF1 by BROMOscan assay


ACS Med Chem Lett 7: 552-7 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00092
BindingDB Entry DOI: 10.7270/Q2S184G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50150818
PNG
(CHEMBL3774575)
Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3
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n/an/an/a 2.10n/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition mea...


J Med Chem 59: 1440-54 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00405
BindingDB Entry DOI: 10.7270/Q26975F4
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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n/an/an/a 13n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric analysis


J Med Chem 59: 1271-98 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50150818
PNG
(CHEMBL3774575)
Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3
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n/an/an/a 14n/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition mea...


J Med Chem 59: 1440-54 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00405
BindingDB Entry DOI: 10.7270/Q26975F4
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50157570
PNG
(4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-meth...)
Show SMILES COc1cc(ccc1S(=O)(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C#N
Show InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
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n/an/an/a 31n/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Binding affinity to BRPF1 (unknown origin) by isothermal titration calorimetry


J Med Chem 60: 6998-7011 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50157570
PNG
(4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-meth...)
Show SMILES COc1cc(ccc1S(=O)(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C#N
Show InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
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n/an/an/a 31n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric analysis


J Med Chem 59: 1271-98 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50249810
PNG
(CHEMBL4102050)
Show SMILES Cc1cc2cc(NS(=O)(=O)c3ccc(cc3)C#N)ccc2n(C)c1=O
Show InChI InChI=1S/C18H15N3O3S/c1-12-9-14-10-15(5-8-17(14)21(2)18(12)22)20-25(23,24)16-6-3-13(11-19)4-7-16/h3-10,20H,1-2H3
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n/an/an/a 40n/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Binding affinity to human BRPF1 by isothermal titration calorimetry


J Med Chem 60: 668-680 (2017)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50148549
PNG
(4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...)
Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C
Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
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n/an/an/a 100n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetric analysis


J Med Chem 59: 1271-98 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50148478
PNG
(CHEMBL3769965)
Show SMILES COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3
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n/an/an/a 137n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetry


J Med Chem 59: 1642-7 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00458
BindingDB Entry DOI: 10.7270/Q2JS9S9G
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50182416
PNG
(CHEMBL3818270)
Show SMILES CCOC(=O)Nc1cc(nn2c(C)nnc12)-c1ccc(C)cc1NS(C)(=O)=O
Show InChI InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-13(21-23-11(3)19-20-16(15)23)12-7-6-10(2)8-14(12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
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n/an/an/a 270n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay


J Med Chem 59: 5555-61 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00215
BindingDB Entry DOI: 10.7270/Q22Z17GF
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM220447
PNG
(US9296741, 36)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
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)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
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n/an/an/a>1.00E+3n/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Binding affinity to human BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay


J Med Chem 60: 8369-8384 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00746
BindingDB Entry DOI: 10.7270/Q2251MB8
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468532
PNG
(CHEMBL1360726)
Show SMILES CC(C)Cc1ccc(cc1)S(=O)(=O)Nc1cc2n(C)c(=O)c(=O)n(C)c2cc1N1CCOCC1
Show InChI InChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3
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n/an/an/a 1.80E+3n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50455480
PNG
(CHEMBL4218735)
Show SMILES CC(=O)N1[C@H](CN(Cc2ccccc2CO)c2cc(ccc12)C1=CCNCC1)C1CC1
Show InChI InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1
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n/an/an/a 2.46E+3n/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to human partial length DNA-tagged BRPF1 expressed in bacterial by BROMOscan method


J Med Chem 61: 4317-4334 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468537
PNG
(CHEMBL4286098)
Show SMILES Cn1c2cc(NS(=O)(=O)c3ccc4CCCCc4c3)c(cc2n(C)c(=O)c1=O)N1CCOCC1
Show InChI InChI=1S/C24H28N4O5S/c1-26-21-14-19(25-34(31,32)18-8-7-16-5-3-4-6-17(16)13-18)20(28-9-11-33-12-10-28)15-22(21)27(2)24(30)23(26)29/h7-8,13-15,25H,3-6,9-12H2,1-2H3
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n/an/an/a 2.50E+3n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged BRPF1 (unknown origin) expressed in Escherichia coli by isothermal titration calorimetry


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468532
PNG
(CHEMBL1360726)
Show SMILES CC(C)Cc1ccc(cc1)S(=O)(=O)Nc1cc2n(C)c(=O)c(=O)n(C)c2cc1N1CCOCC1
Show InChI InChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3
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n/an/an/a 2.70E+3n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged BRPF1 (unknown origin) expressed in Escherichia coli by isothermal titration calorimetry


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468499
PNG
(CHEMBL4291774)
Show SMILES CC1CC(C)CN(Cc2csc(NC(=O)c3oc(C)nc3C)n2)C1
Show InChI InChI=1S/C17H24N4O2S/c1-10-5-11(2)7-21(6-10)8-14-9-24-17(19-14)20-16(22)15-12(3)18-13(4)23-15/h9-11H,5-8H2,1-4H3,(H,19,20,22)
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n/an/an/a 3.50E+3n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50366670
PNG
(CHEMBL4173488)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CC3)c21
Show InChI InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)
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n/an/an/a>4.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOScan assay


J Med Chem 61: 6110-6120 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM179481
PNG
(US9675697, Cpd. No. 73)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c21
Show InChI InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
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n/an/an/a>4.00E+3n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay


J Med Chem 60: 3887-3901 (2017)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50158910
PNG
(CHEMBL3786406)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
Show InChI InChI=1S/C19H25N3O5S/c1-6-22(7-2)28(26,27)14-8-9-16(24)15(10-14)21-19(25)18-11(3)17(13(5)23)12(4)20-18/h8-10,20,24H,6-7H2,1-5H3,(H,21,25)
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n/an/an/a 5.90E+3n/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRPF1 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468509
PNG
(CHEMBL4295210)
Show SMILES CN1CCN(CC(=O)Nc2cc3n(C)c(=O)c(=O)n(C)c3cc2N2CCCCC2)CC1
Show InChI InChI=1S/C22H32N6O3/c1-24-9-11-27(12-10-24)15-20(29)23-16-13-18-19(26(3)22(31)21(30)25(18)2)14-17(16)28-7-5-4-6-8-28/h13-14H,4-12,15H2,1-3H3,(H,23,29)
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n/an/an/a 7.10E+3n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50453949
PNG
(CHEMBL4208820)
Show SMILES CNC(=O)c1ccc(cn1)-c1cc2cccc(-c3nn(C4CCOCC4)c4CCN(Cc34)C(C)=O)c2cn1
Show InChI InChI=1S/C29H30N6O3/c1-18(36)34-11-8-27-24(17-34)28(33-35(27)21-9-12-38-13-10-21)22-5-3-4-19-14-26(32-16-23(19)22)20-6-7-25(31-15-20)29(37)30-2/h3-7,14-16,21H,8-13,17H2,1-2H3,(H,30,37)
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n/an/an/a 7.60E+3n/an/an/an/an/a



WuXi AppTec Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay


Bioorg Med Chem Lett 28: 15-23 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468502
PNG
(CHEMBL4289527)
Show SMILES CCN(CC)c1cc2n(C)c(=O)c(=O)n(C)c2cc1NC(=O)c1ccccc1OC
Show InChI InChI=1S/C22H26N4O4/c1-6-26(7-2)16-13-18-17(24(3)21(28)22(29)25(18)4)12-15(16)23-20(27)14-10-8-9-11-19(14)30-5/h8-13H,6-7H2,1-5H3,(H,23,27)
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n/an/an/a 9.70E+3n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468499
PNG
(CHEMBL4291774)
Show SMILES CC1CC(C)CN(Cc2csc(NC(=O)c3oc(C)nc3C)n2)C1
Show InChI InChI=1S/C17H24N4O2S/c1-10-5-11(2)7-21(6-10)8-14-9-24-17(19-14)20-16(22)15-12(3)18-13(4)23-15/h9-11H,5-8H2,1-4H3,(H,19,20,22)
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n/an/an/a 1.09E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal GST-tagged BRPF1 (unknown origin) expressed in Escherichia coli by isothermal titration calorimetry


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468516
PNG
(CHEMBL4285918)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)c(=O)n(C)c2cc1N1CCCCC1
Show InChI InChI=1S/C23H28N4O6S/c1-25-18-13-16(24-34(30,31)15-8-9-20(32-3)21(12-15)33-4)17(27-10-6-5-7-11-27)14-19(18)26(2)23(29)22(25)28/h8-9,12-14,24H,5-7,10-11H2,1-4H3
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n/an/an/a 1.10E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50172107
PNG
(CHEMBL3810303)
Show SMILES CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc12
Show InChI InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19)
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n/an/an/a 1.50E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Competitive binding affinity to human His-tagged BRPF1b (626 to 740 residues) expressed in T7 phage-infected Escherichia coli BL21(DE3) cells measure...


J Med Chem 59: 3087-97 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01757
BindingDB Entry DOI: 10.7270/Q2MP556R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50172107
PNG
(CHEMBL3810303)
Show SMILES CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc12
Show InChI InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19)
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n/an/an/a 1.50E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay


J Med Chem 59: 5555-61 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00215
BindingDB Entry DOI: 10.7270/Q22Z17GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468546
PNG
(CHEMBL4276793)
Show SMILES CCn1c2ccc(cc2nc(C)c1=O)C(=O)NCc1c(C)nn(Cc2ccccc2)c1C
Show InChI InChI=1S/C25H27N5O2/c1-5-29-23-12-11-20(13-22(23)27-17(3)25(29)32)24(31)26-14-21-16(2)28-30(18(21)4)15-19-9-7-6-8-10-19/h6-13H,5,14-15H2,1-4H3,(H,26,31)
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n/an/an/a 1.60E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468511
PNG
(CHEMBL4293001)
Show SMILES CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)N(C)Cc1cnn(c1)-c1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-3-26-19-10-9-16(11-18(19)24-20(28)22(26)30)21(29)25(2)13-15-12-23-27(14-15)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)
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n/an/an/a 1.70E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468519
PNG
(CHEMBL4295207)
Show SMILES CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)NCc1ccc(Cn2cccn2)cc1
Show InChI InChI=1S/C22H21N5O3/c1-2-27-19-9-8-17(12-18(19)25-21(29)22(27)30)20(28)23-13-15-4-6-16(7-5-15)14-26-11-3-10-24-26/h3-12H,2,13-14H2,1H3,(H,23,28)(H,25,29)
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n/an/an/a 1.80E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468517
PNG
(CHEMBL4292834)
Show SMILES CC(C)Cc1ccc(cc1)S(=O)(=O)Nc1cc2n(C)c(=O)c(=O)n(C)c2cc1N1CCCC1
Show InChI InChI=1S/C24H30N4O4S/c1-16(2)13-17-7-9-18(10-8-17)33(31,32)25-19-14-21-22(15-20(19)28-11-5-6-12-28)27(4)24(30)23(29)26(21)3/h7-10,14-16,25H,5-6,11-13H2,1-4H3
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n/an/an/a 1.80E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468501
PNG
(CHEMBL4287943)
Show SMILES CCn1c2ccc(cc2nc(C)c1=O)C(=O)N(C)Cc1ccn(Cc2ccccc2)n1
Show InChI InChI=1S/C24H25N5O2/c1-4-29-22-11-10-19(14-21(22)25-17(2)23(29)30)24(31)27(3)16-20-12-13-28(26-20)15-18-8-6-5-7-9-18/h5-14H,4,15-16H2,1-3H3
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n/an/an/a 1.90E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468529
PNG
(CHEMBL1394372)
Show SMILES COc1ccccc1C(=O)Nc1cc2n(C)c(=O)c(=O)n(C)c2cc1N1CCCC1
Show InChI InChI=1S/C22H24N4O4/c1-24-17-12-15(23-20(27)14-8-4-5-9-19(14)30-3)16(26-10-6-7-11-26)13-18(17)25(2)22(29)21(24)28/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,23,27)
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n/an/an/a>2.00E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468549
PNG
(CHEMBL4291772)
Show SMILES CCn1c2ccc(cc2nc(C)c1=O)C(=O)NC(C)c1cnn(C)c1C
Show InChI InChI=1S/C19H23N5O2/c1-6-24-17-8-7-14(9-16(17)21-12(3)19(24)26)18(25)22-11(2)15-10-20-23(5)13(15)4/h7-11H,6H2,1-5H3,(H,22,25)
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n/an/an/a 2.00E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50182418
PNG
(CHEBI:81783 | TRICYCLAZOLE)
Show SMILES Cc1cccc2sc3nncn3c12
Show InChI InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
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n/an/an/a 2.10E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay


J Med Chem 59: 5555-61 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00215
BindingDB Entry DOI: 10.7270/Q22Z17GF
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468513
PNG
(CHEMBL4280367)
Show SMILES COc1ccc(Oc2cc3n(C)c(=O)c(=O)n(C)c3cc2NC(=O)c2ccccc2F)cc1
Show InChI InChI=1S/C24H20FN3O5/c1-27-19-12-18(26-22(29)16-6-4-5-7-17(16)25)21(13-20(19)28(2)24(31)23(27)30)33-15-10-8-14(32-3)9-11-15/h4-13H,1-3H3,(H,26,29)
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University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50098305
PNG
(CHEMBL3590405)
Show SMILES Cc1cncc(c1)-c1ccc(N[C@@H]2CCNC[C@H]2OCC2CCS(=O)(=O)CC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/s2
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n/an/an/a 2.51E+4n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to BRPF1 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50182414
PNG
(CHEMBL3817859)
Show SMILES CC(=O)c1c[nH]c2c(C)cccc12
Show InChI InChI=1S/C11H11NO/c1-7-4-3-5-9-10(8(2)13)6-12-11(7)9/h3-6,12H,1-2H3
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n/an/an/a 2.90E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay


J Med Chem 59: 5555-61 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00215
BindingDB Entry DOI: 10.7270/Q22Z17GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50159140
PNG
(CHEMBL3785648)
Show SMILES CCc1c([nH]c(C)c1C(C)=O)C(=O)NC
Show InChI InChI=1S/C11H16N2O2/c1-5-8-9(7(3)14)6(2)13-10(8)11(15)12-4/h13H,5H2,1-4H3,(H,12,15)
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n/an/an/a 3.00E+4n/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRPF1 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468515
PNG
(CHEMBL4289326)
Show SMILES COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2n(C)c(=O)c(=O)n(C)c2cc1N1CCOCC1
Show InChI InChI=1S/C21H23ClN4O6S/c1-24-16-11-14(23-33(29,30)19-10-13(22)4-5-18(19)31-3)15(26-6-8-32-9-7-26)12-17(16)25(2)21(28)20(24)27/h4-5,10-12,23H,6-9H2,1-3H3
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n/an/an/a 3.30E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468521
PNG
(CHEMBL4285165)
Show SMILES CCn1c2ccc(cc2nc(C)c1=O)C(=O)N(C)Cc1cnn(c1)-c1ccccc1
Show InChI InChI=1S/C23H23N5O2/c1-4-27-21-11-10-18(12-20(21)25-16(2)22(27)29)23(30)26(3)14-17-13-24-28(15-17)19-8-6-5-7-9-19/h5-13,15H,4,14H2,1-3H3
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University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50159125
PNG
(CHEMBL3786807)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)c1
Show InChI InChI=1S/C21H29N3O5S/c1-7-24(8-2)30(28,29)15-9-10-17(26)16(11-15)23-21(27)20-18(12(3)4)19(14(6)25)13(5)22-20/h9-12,22,26H,7-8H2,1-6H3,(H,23,27)
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n/an/an/a 3.60E+4n/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRPF1 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50182411
PNG
(CHEMBL3819561)
Show SMILES CN1C(=O)CNc2ccccc12
Show InChI InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-5,10H,6H2,1H3
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n/an/an/a 3.80E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay


J Med Chem 59: 5555-61 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00215
BindingDB Entry DOI: 10.7270/Q22Z17GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50158909
PNG
(CHEMBL3787231)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1
Show InChI InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
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n/an/an/a 3.80E+4n/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRPF1 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468520
PNG
(CHEMBL4280034)
Show SMILES CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)N(C)Cc1ccn(Cc2ccccc2)n1
Show InChI InChI=1S/C23H23N5O3/c1-3-28-20-10-9-17(13-19(20)24-21(29)23(28)31)22(30)26(2)15-18-11-12-27(25-18)14-16-7-5-4-6-8-16/h4-13H,3,14-15H2,1-2H3,(H,24,29)
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n/an/an/a 4.50E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50159027
PNG
(CHEMBL3785713)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(N)=O)c2CC)c1
Show InChI InChI=1S/C19H26N4O5S/c1-5-13-16(18(20)25)11(4)21-17(13)19(26)22-14-10-12(8-9-15(14)24)29(27,28)23(6-2)7-3/h8-10,21,24H,5-7H2,1-4H3,(H2,20,25)(H,22,26)
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n/an/an/a 4.80E+4n/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRPF1 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50468514
PNG
(CHEMBL4277790)
Show SMILES CCOc1ccccc1C(=O)Nc1cc2n(C)c(=O)c(=O)n(C)c2cc1N1CCC(C)CC1
Show InChI InChI=1S/C25H30N4O4/c1-5-33-22-9-7-6-8-17(22)23(30)26-18-14-20-21(28(4)25(32)24(31)27(20)3)15-19(18)29-12-10-16(2)11-13-29/h6-9,14-16H,5,10-13H2,1-4H3,(H,26,30)
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n/an/an/a>5.00E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50182417
PNG
(CHEMBL3818787)
Show SMILES O=c1[nH]c2[nH]c(=S)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
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n/an/an/a>5.00E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay


J Med Chem 59: 5555-61 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00215
BindingDB Entry DOI: 10.7270/Q22Z17GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468518
PNG
(CHEMBL4284556)
Show SMILES CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)NC(c1nccn1C)c1cccc(F)c1
Show InChI InChI=1/C22H20FN5O3/c1-3-28-17-8-7-14(12-16(17)25-21(30)22(28)31)20(29)26-18(19-24-9-10-27(19)2)13-5-4-6-15(23)11-13/h4-12,18H,3H2,1-2H3,(H,25,30)(H,26,29)
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n/an/an/a>5.00E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50468512
PNG
(CHEMBL4282392)
Show SMILES Cc1nc(C)c(o1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1
Show InChI InChI=1S/C17H14ClN3O3/c1-10-16(23-11(2)20-10)17(22)21-13-5-8-15(19-9-13)24-14-6-3-12(18)4-7-14/h3-9H,1-2H3,(H,21,22)
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n/an/an/a>7.50E+4n/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay


Eur J Med Chem 155: 337-352 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50182412
PNG
(CHEMBL3818285)
Show SMILES C[C@@H]1Nc2ccccc2NC1=O
Show InChI InChI=1/C9H10N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-6,10H,1H3,(H,11,12)/t6-/s2
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n/an/an/a 9.10E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay


J Med Chem 59: 5555-61 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00215
BindingDB Entry DOI: 10.7270/Q22Z17GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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