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Compile Data Set for Download or QSAR

Found 2545 hits with Last Name = 'sheppard' and Initial = 'gs'   
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
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50062051
PNG
(1-Dimethylcarbamoyl-6-(4-fluoro-phenyl)-3-[4-(2-me...)
Show SMILES COC(=O)c1cc(cc2n(cc(C(=O)c3ccc(Cn4c(C)nc5cnccc45)cc3)c12)C(=O)N(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C34H28FN5O4/c1-20-37-28-17-36-14-13-29(28)39(20)18-21-5-7-23(8-6-21)32(41)27-19-40(34(43)38(2)3)30-16-24(22-9-11-25(35)12-10-22)15-26(31(27)30)33(42)44-4/h5-17,19H,18H2,1-4H3
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0.150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50062066
PNG
(3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-b...)
Show SMILES COC(=O)c1cccc2n(cc(C(=O)c3ccc(Cn4c(C)nc5cnccc45)cc3)c12)S(=O)(=O)C(C)C
Show InChI InChI=1S/C28H26N4O5S/c1-17(2)38(35,36)32-16-22(26-21(28(34)37-4)6-5-7-25(26)32)27(33)20-10-8-19(9-11-20)15-31-18(3)30-23-14-29-13-12-24(23)31/h5-14,16-17H,15H2,1-4H3
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0.190n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078161
PNG
(CHEMBL3417702)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
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0.200n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078159
PNG
(CHEMBL3417700)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-19.84,-16.43,;-19.23,-15.36,;-19.85,-14.29,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H52N6O6/c1-32-43(41(48(3)47-32)31-58-36-18-16-35(17-19-36)51-23-21-50(22-24-51)33(2)53)40-13-7-12-38-39(14-8-28-57-42-15-6-10-34-9-4-5-11-37(34)42)45(46(54)55)52(44(38)40)25-20-49-26-29-56-30-27-49/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,54,55)
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0.240n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [352-457]


(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
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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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078162
PNG
(CHEMBL3417703)
Show SMILES CCCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-22.14,-17.78,;-21.53,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55)
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0.310n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50286027
PNG
(6-(4-Fluoro-phenyl)-3-[[(Z)-hydroxyimino]-((R)-3-p...)
Show SMILES CN(C)C(=O)n1cc(C(N=O)c2ccn3[C@H](SCc23)c2cccnc2)c2ccc(cc12)-c1ccc(F)cc1
Show InChI InChI=1S/C29H24FN5O2S/c1-33(2)29(36)35-16-24(22-10-7-19(14-25(22)35)18-5-8-21(30)9-6-18)27(32-37)23-11-13-34-26(23)17-38-28(34)20-4-3-12-31-15-20/h3-16,27-28H,17H2,1-2H3/t27?,28-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for platelet activating factor receptor using [3H]-PAF in rabbit platelet membranes


Bioorg Med Chem Lett 5: 2913-2918 (1995)


Article DOI: 10.1016/0960-894X(95)00511-Q
BindingDB Entry DOI: 10.7270/Q2NC6157
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [57-168]


(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
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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
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50048485
PNG
((S)-4-Methyl-2-{methyl-[4-(2-methyl-imidazo[4,5-c]...)
Show SMILES CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc23)cc1
Show InChI InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity against PAF receptor in rabbit platelet


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50048485
PNG
((S)-4-Methyl-2-{methyl-[4-(2-methyl-imidazo[4,5-c]...)
Show SMILES CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc23)cc1
Show InChI InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity against PAF receptor in rabbit platelet


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078160
PNG
(CHEMBL3417701)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-19.83,-16.43,;-20.46,-15.37,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C45H52N6O7S/c1-32-42(40(47(2)46-32)31-58-35-18-16-34(17-19-35)49-21-23-50(24-22-49)59(3,54)55)39-13-7-12-37-38(14-8-28-57-41-15-6-10-33-9-4-5-11-36(33)41)44(45(52)53)51(43(37)39)25-20-48-26-29-56-30-27-48/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,52,53)
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0.430n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078163
PNG
(CHEMBL3417704)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.36,-17.76,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
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0.450n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [352-457]


(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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0.460 -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 2


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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0.480n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD2 bromodomain 1 to 2 (G73 to A560 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by b...


Bioorg Med Chem Lett 28: 1804-1810 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.020
BindingDB Entry DOI: 10.7270/Q2542R63
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078164
PNG
(CHEMBL3417705)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)N2CCOCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-18.62,-14.29,;-19.99,-16.7,;-19.21,-18.03,;-19.97,-19.37,;-21.51,-19.38,;-22.29,-18.05,;-21.53,-16.71,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C48H57N7O8S/c1-35-45(43(50(2)49-35)34-63-38-17-15-37(16-18-38)52-20-22-53(23-21-52)64(58,59)54-27-32-61-33-28-54)42-12-6-11-40-41(13-7-29-62-44-14-5-9-36-8-3-4-10-39(36)44)47(48(56)57)55(46(40)42)24-19-51-25-30-60-31-26-51/h3-6,8-12,14-18H,7,13,19-34H2,1-2H3,(H,56,57)
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0.480n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50511849
PNG
(CHEMBL4465299)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1N1CCc2cccc(C)c12)S(=O)(=O)CC
Show InChI InChI=1S/C28H30N4O4S/c1-5-29-27(33)23-15-21-22(16-31(4)28(34)25(21)30-23)20-14-19(37(35,36)6-2)10-11-24(20)32-13-12-18-9-7-8-17(3)26(18)32/h7-11,14-16,30H,5-6,12-13H2,1-4H3,(H,29,33)
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0.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50511875
PNG
(CHEMBL4548794)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1ccccc1Cl)S(=O)(=O)CC
Show InChI InChI=1S/C25H24ClN3O5S/c1-4-27-24(30)20-13-17-18(14-29(3)25(31)23(17)28-20)16-12-15(35(32,33)5-2)10-11-21(16)34-22-9-7-6-8-19(22)26/h6-14,28H,4-5H2,1-3H3,(H,27,30)
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0.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50511850
PNG
(CHEMBL4435166)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(NC(C)=O)ccc1Oc1c(C)cccc1C
Show InChI InChI=1S/C27H28N4O4/c1-6-28-26(33)22-13-20-21(14-31(5)27(34)24(20)30-22)19-12-18(29-17(4)32)10-11-23(19)35-25-15(2)8-7-9-16(25)3/h7-14,30H,6H2,1-5H3,(H,28,33)(H,29,32)
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0.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [352-457]


(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)
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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


(Homo sapiens (Human))
BDBM439590
PNG
(US10633379, Example 121)
Show SMILES Cc1cc(F)cc(C)c1Oc1ccc(cc1-c1cn(C)c(=O)c2[nH]c(cc12)C(=O)NC1CC1)C(C)(C)O
Show InChI InChI=1S/C29H30FN3O4/c1-15-10-18(30)11-16(2)26(15)37-24-9-6-17(29(3,4)36)12-20(24)22-14-33(5)28(35)25-21(22)13-23(32-25)27(34)31-19-7-8-19/h6,9-14,19,32,36H,7-8H2,1-5H3,(H,31,34)
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0.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [57-168]


(Homo sapiens (Human))
BDBM220518
PNG
(US9296741, 107)
Show SMILES Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
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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 [352-457]


(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
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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
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50062069
PNG
(4-Methoxy-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-y...)
Show SMILES COC(=O)c1[nH]c2cccc(OC)c2c1C(=O)c1ccc(Cn2c(C)nc3cnccc23)cc1
Show InChI InChI=1S/C26H22N4O4/c1-15-28-19-13-27-12-11-20(19)30(15)14-16-7-9-17(10-8-16)25(31)23-22-18(5-4-6-21(22)33-2)29-24(23)26(32)34-3/h4-13,29H,14H2,1-3H3
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0.510n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [57-168]


(Homo sapiens (Human))
BDBM220516
PNG
(US9296741, 105)
Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCCOC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
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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 [352-457]


(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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0.570 -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


(Homo sapiens (Human))
BDBM439461
PNG
(US10633379, Example 3 | US10633379, Example 68)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1c(C)cccc1C)C(C)(C)O
Show InChI InChI=1S/C28H31N3O4/c1-7-29-26(32)22-14-20-21(15-31(6)27(33)24(20)30-22)19-13-18(28(4,5)34)11-12-23(19)35-25-16(2)9-8-10-17(25)3/h8-15,30,34H,7H2,1-6H3,(H,29,32)
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0.600n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50511864
PNG
(CHEMBL4564879)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1c(C)cccc1C)S(=O)(=O)C1CC1
Show InChI InChI=1S/C28H29N3O5S/c1-5-29-27(32)23-14-21-22(15-31(4)28(33)25(21)30-23)20-13-19(37(34,35)18-9-10-18)11-12-24(20)36-26-16(2)7-6-8-17(26)3/h6-8,11-15,18,30H,5,9-10H2,1-4H3,(H,29,32)
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0.600n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50038757
PNG
(6-Bromo-3-((R)-2-pyridin-3-yl-thiazolidine-4-carbo...)
Show SMILES CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(N2)c2cccnc2)c2ccc(Br)cc12
Show InChI InChI=1S/C20H19BrN4O2S/c1-24(2)20(27)25-10-15(14-6-5-13(21)8-17(14)25)18(26)16-11-28-19(23-16)12-4-3-7-22-9-12/h3-10,16,19,23H,11H2,1-2H3/t16-,19?/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand


J Med Chem 37: 2011-32 (1994)


BindingDB Entry DOI: 10.7270/Q2GH9JM7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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0.620n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent...


Bioorg Med Chem Lett 28: 1804-1810 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.020
BindingDB Entry DOI: 10.7270/Q2542R63
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [57-168]


(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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US Patent
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
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50062101
PNG
(4-Ethynyl-3-[3-fluoro-4-(2-methyl-imidazo[4,5-c]py...)
Show SMILES CNC(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c2c(cccc12)C#C
Show InChI InChI=1S/C27H20FN5O2/c1-4-17-6-5-7-24-25(17)20(15-33(24)27(35)29-3)26(34)18-8-9-19(21(28)12-18)14-32-16(2)31-22-13-30-11-10-23(22)32/h1,5-13,15H,14H2,2-3H3,(H,29,35)
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0.630n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50062056
PNG
(1-Dimethylcarbamoyl-3-{2-[4-(2-methyl-imidazo[4,5-...)
Show SMILES COC(=O)c1cccc2n(cc(C(=O)Cc3ccc(cc3)-n3c(C)nc4cnccc34)c12)C(=O)N(C)C
Show InChI InChI=1S/C28H25N5O4/c1-17-30-22-15-29-13-12-23(22)33(17)19-10-8-18(9-11-19)14-25(34)21-16-32(28(36)31(2)3)24-7-5-6-20(26(21)24)27(35)37-4/h5-13,15-16H,14H2,1-4H3
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0.630n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [352-457]


(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)
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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
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50062061
PNG
(1-(3,3-Dimethyl-2-oxo-butyl)-3-[4-(2-methyl-imidaz...)
Show SMILES COC(=O)c1cccc2n(CC(=O)C(C)(C)C)cc(C(=O)c3ccc(Cn4c(C)nc5cnccc45)cc3)c12
Show InChI InChI=1S/C31H30N4O4/c1-19-33-24-15-32-14-13-25(24)35(19)16-20-9-11-21(12-10-20)29(37)23-17-34(18-27(36)31(2,3)4)26-8-6-7-22(28(23)26)30(38)39-5/h6-15,17H,16,18H2,1-5H3
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0.670n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [352-457]


(Homo sapiens (Human))
BDBM220431
PNG
(US10633379, Compound Z | 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
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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 testis-specific protein


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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0.690n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRDT bromodomain 1 to 2 (N21to P380 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by br...


Bioorg Med Chem Lett 28: 1804-1810 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.020
BindingDB Entry DOI: 10.7270/Q2542R63
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [57-168]


(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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0.690 -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


(Homo sapiens (Human))
BDBM50511870
PNG
(CHEMBL4461291)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1cc(C)cc(C)c1)S(=O)(=O)CC
Show InChI InChI=1S/C27H29N3O5S/c1-6-28-26(31)23-14-21-22(15-30(5)27(32)25(21)29-23)20-13-19(36(33,34)7-2)8-9-24(20)35-18-11-16(3)10-17(4)12-18/h8-15,29H,6-7H2,1-5H3,(H,28,31)
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0.700n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50285986
PNG
(2-[6-(4-Fluoro-phenyl)-3-(3-pyridin-3-yl-1H-pyrrol...)
Show SMILES CN(C)C(=O)Cn1cc(C(=O)c2ccn3C(SCc23)c2cccnc2)c2ccc(cc12)-c1ccc(F)cc1
Show InChI InChI=1S/C30H25FN4O2S/c1-33(2)28(36)17-34-16-25(23-10-7-20(14-26(23)34)19-5-8-22(31)9-6-19)29(37)24-11-13-35-27(24)18-38-30(35)21-4-3-12-32-15-21/h3-16,30H,17-18H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for antagonistic activity to displace [3H]-PAF from rabbit platelet membrane PAF receptors


Bioorg Med Chem Lett 5: 2903-2908 (1995)


Article DOI: 10.1016/0960-894X(95)00509-R
BindingDB Entry DOI: 10.7270/Q2WW7HN1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50511855
PNG
(CHEMBL4454597)
Show SMILES CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1ccc(F)cc1F)S(=O)(=O)CC
Show InChI InChI=1S/C25H23F2N3O5S/c1-4-28-24(31)20-12-17-18(13-30(3)25(32)23(17)29-20)16-11-15(36(33,34)5-2)7-9-21(16)35-22-8-6-14(26)10-19(22)27/h6-13,29H,4-5H2,1-3H3,(H,28,31)
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0.700n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay


J Med Chem 63: 5585-5623 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00628
BindingDB Entry DOI: 10.7270/Q2057K8M
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [57-168]


(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


(Homo sapiens (Human))
BDBM50457496
PNG
(CHEMBL4217457)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccc(F)cc1F
Show InChI InChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-22(21(14)17)23(27)29/h3-9,11,26H,10,12H2,1-2H3
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0.730n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 2 (E352 to M457 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromo...


Bioorg Med Chem Lett 28: 1804-1810 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.020
BindingDB Entry DOI: 10.7270/Q2542R63
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [57-168]


(Homo sapiens (Human))
BDBM220477
PNG
(US9296741, 66)
Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCOC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
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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 [352-457]


(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 [57-168]


(Homo sapiens (Human))
BDBM220471
PNG
(US9296741, 60)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
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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 [352-457]


(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 [57-168]


(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 [352-457]


(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
Platelet-activating factor receptor


(Cavia porcellus)
BDBM50062045
PNG
(6-Benzofuran-2-yl-1-dimethylcarbamoyl-3-[4-(2-meth...)
Show SMILES COC(=O)c1cc(cc2n(cc(C(=O)c3ccc(Cn4c(C)nc5cnccc45)cc3)c12)C(=O)N(C)C)-c1cc2ccccc2o1
Show InChI InChI=1S/C36H29N5O5/c1-21-38-28-18-37-14-13-29(28)40(21)19-22-9-11-23(12-10-22)34(42)27-20-41(36(44)39(2)3)30-16-25(15-26(33(27)30)35(43)45-4)32-17-24-7-5-6-8-31(24)46-32/h5-18,20H,19H2,1-4H3
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Patents


Similars

Article
PubMed
0.780n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [352-457]


(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
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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
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