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Compile Data Set for Download or QSAR

Found 5043 hits with Last Name = 'liu' 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
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147013
PNG
(CHEMBL3764559)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1[N+]([O-])=O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO |r|
Show InChI InChI=1/C18H28NO10S.ClH/c20-5-12(22)17(26)18(29-7-10-3-1-2-4-11(10)19(27)28)14(24)9-30-8-13(23)16(25)15(30)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,30?;/s2
UniProtKB/SwissProt

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UniChem
PubMed
0.0900n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147016
PNG
(CHEMBL3763300)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1Cl)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO |r|
Show InChI InChI=1/C18H28ClO8S.ClH/c19-11-4-2-1-3-10(11)7-27-18(17(26)12(22)5-20)14(24)9-28-8-13(23)16(25)15(28)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,28?;/s2
UniProtKB/SwissProt

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UniChem
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0.100n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147107
PNG
(CHEMBL3763319)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO |r|
Show InChI InChI=1/C19H28F3O8S.ClH/c20-19(21,22)11-4-2-1-3-10(11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/s2
UniProtKB/SwissProt

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PubMed
0.110n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147158
PNG
(CHEMBL3764745)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO |r|
Show InChI InChI=1/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-2-10(4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/s2
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0.180n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220432
PNG
(US9296741, 21)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H21N3O4S/c1-3-30(27,28)24-15-9-10-20(29-16-7-5-4-6-8-16)18(13-15)19-14-25(2)22(26)21-17(19)11-12-23-21/h4-14,23-24H,3H2,1-2H3
PDB

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US Patent
0.25 -54.8n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220432
PNG
(US9296741, 21)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H21N3O4S/c1-3-30(27,28)24-15-9-10-20(29-16-7-5-4-6-8-16)18(13-15)19-14-25(2)22(26)21-17(19)11-12-23-21/h4-14,23-24H,3H2,1-2H3
PDB

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US Patent
0.390 -53.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147159
PNG
(CHEMBL3764813)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO |r|
Show InChI InChI=1/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-10(2-4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/s2
UniProtKB/SwissProt

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0.400n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50005688
PNG
(CHEMBL3085518 | N*1*-[1-Benzyl-3-(2-tert-butylcarb...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C35H43N5O7/c1-35(2,3)39-33(45)27-16-10-18-40(27)34(46)31(43)25(19-22-11-5-4-6-12-22)38-32(44)26(20-29(36)41)37-30(42)21-47-28-17-9-14-23-13-7-8-15-24(23)28/h4-9,11-15,17,25-27,31,43H,10,16,18-21H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,45)/t25-,26-,27-,31-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
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0.400n/an/an/an/an/an/an/an/a



Syntex Research Canada

Curated by ChEMBL




J Med Chem 35: 1318-20 (1992)


BindingDB Entry DOI: 10.7270/Q2W959T5
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220626
PNG
(US9296741, 215)
Show SMILES Cn1cc(-c2cc(ccc2OC2CCCCC2)S(C)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H24N2O4S/c1-23-13-18(16-10-11-22-20(16)21(23)24)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h8-14,22H,3-7H2,1-2H3
PDB

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US Patent
0.460 -53.3n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220484
PNG
(US9296741, 73)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc([nH]c2c1=O)C(N)=O
Show InChI InChI=1S/C22H20N4O5S/c1-26-12-17(16-11-18(21(23)27)24-20(16)22(26)28)15-10-13(25-32(2,29)30)8-9-19(15)31-14-6-4-3-5-7-14/h3-12,24-25H,1-2H3,(H2,23,27)
PDB

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US Patent
0.5 -53.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220518
PNG
(US9296741, 107)
Show SMILES Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
Show InChI InChI=1/C21H22F3N3O5S/c1-27-10-17(15-6-7-25-19(15)20(27)28)16-9-13(26-33(29,30)12-21(22,23)24)4-5-18(16)32-14-3-2-8-31-11-14/h4-7,9-10,14,25-26H,2-3,8,11-12H2,1H3
PDB

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0.5 -53.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220452
PNG
(US9296741, 41)
Show SMILES Cn1cc(-c2cc(CN3CCCS3(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C24H23N3O4S/c1-26-16-21(19-10-11-25-23(19)24(26)28)20-14-17(15-27-12-5-13-32(27,29)30)8-9-22(20)31-18-6-3-2-4-7-18/h2-4,6-11,14,16,25H,5,12-13,15H2,1H3
PDB

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0.510 -53.0n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220516
PNG
(US9296741, 105)
Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCCOC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1/C21H25N3O5S/c1-3-30(26,27)23-14-6-7-19(29-15-5-4-10-28-13-15)17(11-14)18-12-24(2)21(25)20-16(18)8-9-22-20/h6-9,11-12,15,22-23H,3-5,10,13H2,1-2H3
PDB

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0.520 -53.0n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220679
PNG
(US9296741, 268)
Show SMILES CCS(=O)(=O)c1ccc(OC2CCC(C)(CC2)OC)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 |(5.69,1.13,;6.46,2.46,;5.69,3.8,;4.92,5.13,;7.03,4.57,;4.36,3.03,;3.03,3.8,;1.69,3.03,;1.69,1.49,;.36,.72,;-.97,1.49,;-2.31,.72,;-3.64,1.49,;-3.64,3.03,;-5.18,3.08,;-2.31,3.8,;-.97,3.03,;-4.46,4.33,;-6,4.28,;3.03,.72,;4.36,1.49,;3.03,-.82,;4.36,-1.59,;4.36,-3.13,;5.69,-3.9,;3.03,-3.9,;3.03,-5.44,;1.69,-3.13,;.23,-3.61,;-.68,-2.36,;.23,-1.12,;1.69,-1.59,)|
Show InChI InChI=1S/C24H30N2O5S/c1-5-32(28,29)17-6-7-21(31-16-8-11-24(2,30-4)12-9-16)19(14-17)20-15-26(3)23(27)22-18(20)10-13-25-22/h6-7,10,13-16,25H,5,8-9,11-12H2,1-4H3
PDB

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0.570 -52.8n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220507
PNG
(US9296741, 96)
Show SMILES Cn1cc(-c2cc(cnc2NC2CCCCC2)S(N)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C19H23N5O3S/c1-24-11-16(14-7-8-21-17(14)19(24)25)15-9-13(28(20,26)27)10-22-18(15)23-12-5-3-2-4-6-12/h7-12,21H,2-6H2,1H3,(H,22,23)(H2,20,26,27)
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0.630 -52.5n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220495
PNG
(US9296741, 84)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(cc2)C(N)=O)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C23H22N4O5S/c1-3-33(30,31)26-15-6-9-20(32-16-7-4-14(5-8-16)22(24)28)18(12-15)19-13-27(2)23(29)21-17(19)10-11-25-21/h4-13,25-26H,3H2,1-2H3,(H2,24,28)
PDB

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0.650 -52.4n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220431
PNG
(US9296741, 20)
Show SMILES Cn1cc(-c2cc(CO)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H18N2O3/c1-23-12-18(16-9-10-22-20(16)21(23)25)17-11-14(13-24)7-8-19(17)26-15-5-3-2-4-6-15/h2-12,22,24H,13H2,1H3
PDB

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0.680 -52.3n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220614
PNG
(US9296741, 203)
Show SMILES CCS(=O)(=O)c1ccc(O[C@H]2CC[C@H](O)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 |wU:10.9,wD:13.13,(5.29,1.39,;6.06,2.73,;5.29,4.06,;4.52,5.39,;6.62,4.83,;3.95,3.29,;2.62,4.06,;1.29,3.29,;1.29,1.75,;-.05,.98,;-1.38,1.75,;-2.71,.98,;-4.05,1.75,;-4.05,3.29,;-5.38,4.06,;-2.71,4.06,;-1.38,3.29,;2.62,.98,;3.95,1.75,;2.62,-.56,;3.95,-1.33,;3.95,-2.87,;5.29,-3.64,;2.62,-3.64,;2.62,-5.18,;1.29,-2.87,;-.18,-3.35,;-1.08,-2.1,;-.18,-.85,;1.29,-1.33,)|
Show InChI InChI=1S/C22H26N2O5S/c1-3-30(27,28)16-8-9-20(29-15-6-4-14(25)5-7-15)18(12-16)19-13-24(2)22(26)21-17(19)10-11-23-21/h8-15,23,25H,3-7H2,1-2H3/t14-,15-
PDB

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0.690 -52.3n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220520
PNG
(US9296741, 109)
Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCOCC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C21H25N3O5S/c1-3-30(26,27)23-14-4-5-19(29-15-7-10-28-11-8-15)17(12-14)18-13-24(2)21(25)20-16(18)6-9-22-20/h4-6,9,12-13,15,22-23H,3,7-8,10-11H2,1-2H3
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0.720 -52.2n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220477
PNG
(US9296741, 66)
Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCOC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1/C20H23N3O5S/c1-3-29(25,26)22-13-4-5-18(28-14-7-9-27-12-14)16(10-13)17-11-23(2)20(24)19-15(17)6-8-21-19/h4-6,8,10-11,14,21-22H,3,7,9,12H2,1-2H3
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0.740 -52.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220614
PNG
(US9296741, 203)
Show SMILES CCS(=O)(=O)c1ccc(O[C@H]2CC[C@H](O)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 |wU:10.9,wD:13.13,(5.29,1.39,;6.06,2.73,;5.29,4.06,;4.52,5.39,;6.62,4.83,;3.95,3.29,;2.62,4.06,;1.29,3.29,;1.29,1.75,;-.05,.98,;-1.38,1.75,;-2.71,.98,;-4.05,1.75,;-4.05,3.29,;-5.38,4.06,;-2.71,4.06,;-1.38,3.29,;2.62,.98,;3.95,1.75,;2.62,-.56,;3.95,-1.33,;3.95,-2.87,;5.29,-3.64,;2.62,-3.64,;2.62,-5.18,;1.29,-2.87,;-.18,-3.35,;-1.08,-2.1,;-.18,-.85,;1.29,-1.33,)|
Show InChI InChI=1S/C22H26N2O5S/c1-3-30(27,28)16-8-9-20(29-15-6-4-14(25)5-7-15)18(12-16)19-13-24(2)22(26)21-17(19)10-11-23-21/h8-15,23,25H,3-7H2,1-2H3/t14-,15-
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0.75 -52.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220471
PNG
(US9296741, 60)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
Show InChI InChI=1/C20H23N3O5S/c1-23-11-17(15-7-8-21-19(15)20(23)24)16-10-13(22-29(2,25)26)5-6-18(16)28-14-4-3-9-27-12-14/h5-8,10-11,14,21-22H,3-4,9,12H2,1-2H3
PDB

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0.75 -52.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50333945
PNG
((S)-N-((S)-Benzylcarbamoyl-isopropylsulfanyl-methy...)
Show SMILES CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(NC(=O)c2cc(cc(c2)C(=O)N1)N(C)S(C)(=O)=O)c1ccccc1)C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C45H55N5O8S2/c1-28(2)37(43(54)49-45(59-29(3)4)44(55)46-25-30-14-9-7-10-15-30)24-39(51)38-27-58-26-31-16-13-19-33(20-31)40(32-17-11-8-12-18-32)48-42(53)35-21-34(41(52)47-38)22-36(23-35)50(5)60(6,56)57/h7-23,28-29,37-40,45,51H,24-27H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t37-,38-,39-,40?,45-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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UniChem
Article
PubMed
0.75n/an/an/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 21: 358-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.140
BindingDB Entry DOI: 10.7270/Q2HM58RJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220434
PNG
(US9296741, 23)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)cnc2Oc2ccccc2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C20H18N4O4S/c1-24-12-17(15-8-9-21-18(15)20(24)25)16-10-13(23-29(2,26)27)11-22-19(16)28-14-6-4-3-5-7-14/h3-12,21,23H,1-2H3
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0.75 -52.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220679
PNG
(US9296741, 268)
Show SMILES CCS(=O)(=O)c1ccc(OC2CCC(C)(CC2)OC)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 |(5.69,1.13,;6.46,2.46,;5.69,3.8,;4.92,5.13,;7.03,4.57,;4.36,3.03,;3.03,3.8,;1.69,3.03,;1.69,1.49,;.36,.72,;-.97,1.49,;-2.31,.72,;-3.64,1.49,;-3.64,3.03,;-5.18,3.08,;-2.31,3.8,;-.97,3.03,;-4.46,4.33,;-6,4.28,;3.03,.72,;4.36,1.49,;3.03,-.82,;4.36,-1.59,;4.36,-3.13,;5.69,-3.9,;3.03,-3.9,;3.03,-5.44,;1.69,-3.13,;.23,-3.61,;-.68,-2.36,;.23,-1.12,;1.69,-1.59,)|
Show InChI InChI=1S/C24H30N2O5S/c1-5-32(28,29)17-6-7-21(31-16-8-11-24(2,30-4)12-9-16)19(14-17)20-15-26(3)23(27)22-18(20)10-13-25-22/h6-7,10,13-16,25H,5,8-9,11-12H2,1-4H3
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0.760 -52.0n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220649
PNG
(US9296741, 238)
Show SMILES Cn1cc(-c2cc(ccc2NCC2CC2)S(N)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C18H20N4O3S/c1-22-10-15(13-6-7-20-17(13)18(22)23)14-8-12(26(19,24)25)4-5-16(14)21-9-11-2-3-11/h4-8,10-11,20-21H,2-3,9H2,1H3,(H2,19,24,25)
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0.780 -52.0n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220608
PNG
(US9296741, 197)
Show SMILES CCS(=O)(=O)c1ccc(OC2CCC3(CC2)OCCO3)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C24H28N2O6S/c1-3-33(28,29)17-4-5-21(32-16-6-9-24(10-7-16)30-12-13-31-24)19(14-17)20-15-26(2)23(27)22-18(20)8-11-25-22/h4-5,8,11,14-16,25H,3,6-7,9-10,12-13H2,1-2H3
PDB

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0.790 -52.0n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220750
PNG
(US9296741, 339)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]c(CN3CCN(C)CC3)cc12
Show InChI InChI=1S/C28H31F2N5O4S/c1-4-40(37,38)32-19-6-8-25(39-26-7-5-18(29)13-24(26)30)21(14-19)23-17-34(3)28(36)27-22(23)15-20(31-27)16-35-11-9-33(2)10-12-35/h5-8,13-15,17,31-32H,4,9-12,16H2,1-3H3
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0.800 -51.9n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220482
PNG
(US9296741, 71)
Show SMILES CCOC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
Show InChI InChI=1S/C24H23N3O6S/c1-4-32-24(29)20-13-18-19(14-27(2)23(28)22(18)25-20)17-12-15(26-34(3,30)31)10-11-21(17)33-16-8-6-5-7-9-16/h5-14,25-26H,4H2,1-3H3
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0.810 -51.9n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220660
PNG
(US9296741, 249)
Show SMILES Cn1cc(-c2cc(ccc2OCC2CC2)S(N)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C18H19N3O4S/c1-21-9-15(13-6-7-20-17(13)18(21)22)14-8-12(26(19,23)24)4-5-16(14)25-10-11-2-3-11/h4-9,11,20H,2-3,10H2,1H3,(H2,19,23,24)
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0.830 -51.8n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220626
PNG
(US9296741, 215)
Show SMILES Cn1cc(-c2cc(ccc2OC2CCCCC2)S(C)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H24N2O4S/c1-23-13-18(16-10-11-22-20(16)21(23)24)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h8-14,22H,3-7H2,1-2H3
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0.830 -51.8n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220470
PNG
(US9296741, 59)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H23F2N3O4S/c1-26-12-17(15-7-10-24-19(15)20(26)27)16-11-13(25-31(2,28)29)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14,24-25H,5-6,8-9H2,1-2H3
PDB

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0.840 -51.8n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220749
PNG
(US9296741, 338)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]c(cc12)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C28H29F2N5O5S/c1-4-41(38,39)32-18-6-8-24(40-25-7-5-17(29)13-22(25)30)19(14-18)21-16-34(3)28(37)26-20(21)15-23(31-26)27(36)35-11-9-33(2)10-12-35/h5-8,13-16,31-32H,4,9-12H2,1-3H3
PDB

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US Patent
0.860 -51.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220580
PNG
(US9296741, 169)
Show SMILES CCS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H24F2N2O4S/c1-3-31(28,29)15-4-5-19(30-14-6-9-22(23,24)10-7-14)17(12-15)18-13-26(2)21(27)20-16(18)8-11-25-20/h4-5,8,11-14,25H,3,6-7,9-10H2,1-2H3
PDB

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US Patent
0.860 -51.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220611
PNG
(US9296741, 200)
Show SMILES CCS(=O)(=O)c1ccc(NCC2CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C20H23N3O3S/c1-3-27(25,26)14-6-7-18(22-11-13-4-5-13)16(10-14)17-12-23(2)20(24)19-15(17)8-9-21-19/h6-10,12-13,21-22H,3-5,11H2,1-2H3
PDB

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0.860 -51.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220518
PNG
(US9296741, 107)
Show SMILES Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
Show InChI InChI=1/C21H22F3N3O5S/c1-27-10-17(15-6-7-25-19(15)20(27)28)16-9-13(26-33(29,30)12-21(22,23)24)4-5-18(16)32-14-3-2-8-31-11-14/h4-7,9-10,14,25-26H,2-3,8,11-12H2,1H3
PDB

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0.870 -51.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220468
PNG
(US9296741, 57)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCCC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H25N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h8-13,15,22-23H,3-7H2,1-2H3
PDB

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0.880 -51.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220580
PNG
(US9296741, 169)
Show SMILES CCS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H24F2N2O4S/c1-3-31(28,29)15-4-5-19(30-14-6-9-22(23,24)10-7-14)17(12-15)18-13-26(2)21(27)20-16(18)8-11-25-20/h4-5,8,11-14,25H,3,6-7,9-10H2,1-2H3
PDB

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0.880 -51.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50005701
PNG
(CHEMBL337283 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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UniChem
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0.900n/an/an/an/an/an/an/an/a



Syntex Research Canada

Curated by ChEMBL


Assay Description
Binding affinity against HIV protease enzyme.(by Dixon analysis)


J Med Chem 35: 1318-20 (1992)


BindingDB Entry DOI: 10.7270/Q2W959T5
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220484
PNG
(US9296741, 73)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc([nH]c2c1=O)C(N)=O
Show InChI InChI=1S/C22H20N4O5S/c1-26-12-17(16-11-18(21(23)27)24-20(16)22(26)28)15-10-13(25-32(2,29)30)8-9-19(15)31-14-6-4-3-5-7-14/h3-12,24-25H,1-2H3,(H2,23,27)
PDB

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UniChem
US Patent
0.980 -51.4n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220492
PNG
(US9296741, 81)
Show SMILES CCNC(=O)c1cc2c(nn(C)c(=O)c2[nH]1)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
Show InChI InChI=1S/C23H23N5O5S/c1-4-24-22(29)18-13-17-20(26-28(2)23(30)21(17)25-18)16-12-14(27-34(3,31)32)10-11-19(16)33-15-8-6-5-7-9-15/h5-13,25,27H,4H2,1-3H3,(H,24,29)
PDB

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UniChem
US Patent
0.990 -51.4n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220433
PNG
(US9296741, 22)
Show SMILES CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H22N4O4S/c1-25(2)31(28,29)24-15-9-10-20(30-16-7-5-4-6-8-16)18(13-15)19-14-26(3)22(27)21-17(19)11-12-23-21/h4-14,23-24H,1-3H3
PDB

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1 -51.4n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(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
PDB

KEGG

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1n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




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
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220671
PNG
(US9296741, 260)
Show SMILES CCS(=O)(=O)c1ccc(O[C@H]2CC[C@@H](CC2)OC)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 |wU:10.9,wD:13.16,(5.73,1.29,;6.5,2.62,;5.73,3.95,;4.96,5.29,;7.07,4.72,;4.4,3.18,;3.06,3.95,;1.73,3.18,;1.73,1.64,;.4,.87,;-.94,1.64,;-2.27,.87,;-3.6,1.64,;-3.6,3.18,;-2.27,3.95,;-.94,3.18,;-4.94,3.95,;-6.27,3.18,;3.06,.87,;4.4,1.64,;3.06,-.67,;4.4,-1.44,;4.4,-2.98,;5.73,-3.75,;3.06,-3.75,;3.06,-5.29,;1.73,-2.98,;.27,-3.45,;-.64,-2.21,;.27,-.96,;1.73,-1.44,)|
Show InChI InChI=1S/C23H28N2O5S/c1-4-31(27,28)17-9-10-21(30-16-7-5-15(29-3)6-8-16)19(13-17)20-14-25(2)23(26)22-18(20)11-12-24-22/h9-16,24H,4-8H2,1-3H3/t15-,16-
PDB

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US Patent
1 -51.4n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220440
PNG
(US9296741, 29)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCOCC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C20H23N3O5S/c1-23-12-17(15-5-8-21-19(15)20(23)24)16-11-13(22-29(2,25)26)3-4-18(16)28-14-6-9-27-10-7-14/h3-5,8,11-12,14,21-22H,6-7,9-10H2,1-2H3
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US Patent
1.10 -51.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220506
PNG
(US9296741, 95)
Show SMILES Cn1cc(-c2cc(ccc2Oc2ccccc2)S(N)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C20H17N3O4S/c1-23-12-17(15-9-10-22-19(15)20(23)24)16-11-14(28(21,25)26)7-8-18(16)27-13-5-3-2-4-6-13/h2-12,22H,1H3,(H2,21,25,26)
PDB

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1.10 -51.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220611
PNG
(US9296741, 200)
Show SMILES CCS(=O)(=O)c1ccc(NCC2CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C20H23N3O3S/c1-3-27(25,26)14-6-7-18(22-11-13-4-5-13)16(10-14)17-12-23(2)20(24)19-15(17)8-9-21-19/h6-10,12-13,21-22H,3-5,11H2,1-2H3
PDB

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1.10 -51.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220558
PNG
(US9296741, 147)
Show SMILES Cn1cc(-c2cc(ccc2NC2CCCCC2)S(C)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H25N3O3S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-15(28(2,26)27)8-9-19(17)23-14-6-4-3-5-7-14/h8-14,22-23H,3-7H2,1-2H3
PDB

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1.10 -51.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220507
PNG
(US9296741, 96)
Show SMILES Cn1cc(-c2cc(cnc2NC2CCCCC2)S(N)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C19H23N5O3S/c1-24-11-16(14-7-8-21-17(14)19(24)25)15-9-13(28(20,26)27)10-22-18(15)23-12-5-3-2-4-6-12/h7-12,21H,2-6H2,1H3,(H,22,23)(H2,20,26,27)
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1.10 -51.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220483
PNG
(US9296741, 72)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
Show InChI InChI=1S/C24H24N4O5S/c1-4-25-23(29)20-13-18-19(14-28(2)24(30)22(18)26-20)17-12-15(27-34(3,31)32)10-11-21(17)33-16-8-6-5-7-9-16/h5-14,26-27H,4H2,1-3H3,(H,25,29)
PDB

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1.10 -51.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
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