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Compile Data Set for Download or QSAR

Found 635 hits with Last Name = 'gao' and Initial = 'w'   
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
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r|
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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
BRD4/HDAC1


(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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1.5n/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
3D
3D Structure (crystal)
BRD4/HDAC1


(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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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human placental aldose reductase


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 testis-specific protein


(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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2.20n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


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
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220415
PNG
(US9296741, 4)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H19N3O4S/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/h3-13,22-23H,1-2H3
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2.40n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


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
3D
3D Structure (crystal)
BRD4/HDAC1


(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
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2.90n/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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31202
PNG
(JMC493432 Compound 8 | MI-63)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1 |r|
Show InChI InChI=1S/C29H35Cl2FN4O3/c1-28(2,3)16-22-29(19-8-7-17(30)15-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-9-10-36-11-13-39-14-12-36/h4-8,15,22-23,25,35H,9-14,16H2,1-3H3,(H,33,37)(H,34,38)/t22-,23+,25-,29+/m1/s1
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3 -48.3n/an/an/an/an/a7.523



University of Michigan



Assay Description
The dose-dependent binding experiments were carried out with serial dilutions of the tested compounds in DMSO. A 5 ul sample of the tested samples an...


J Med Chem 49: 3432-5 (2006)


Article DOI: 10.1021/jm051122a
BindingDB Entry DOI: 10.7270/Q24F1P3B
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220445
PNG
(US9296741, 34)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2Cl)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H17ClFN3O4S/c1-26-11-16(14-7-8-24-20(14)21(26)27)15-10-13(25-31(2,28)29)4-6-18(15)30-19-5-3-12(23)9-17(19)22/h3-11,24-25H,1-2H3
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3.10n/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
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50241749
PNG
(CHEMBL4098055)
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3.40n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


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
BRD4/HDAC1


(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)
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3.60n/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
BRD4/HDAC1


(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
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3.70n/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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18665
PNG
((2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[...)
Show SMILES CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
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3.98 -44.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223985
PNG
(rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12 |r|
Show InChI InChI=1/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/s2
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4 -47.9n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
BRD4/HDAC1


(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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4.10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


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
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220416
PNG
(US9296741, 5)
Show SMILES Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C22H18F3N3O4S/c1-28-12-18(16-9-10-26-20(16)21(28)29)17-11-14(27-33(30,31)13-22(23,24)25)7-8-19(17)32-15-5-3-2-4-6-15/h2-12,26-27H,13H2,1H3
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4.40n/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
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220438
PNG
(US9296741, 27)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H17F2N3O4S/c1-26-11-16(14-7-8-24-20(14)21(26)27)15-10-13(25-31(2,28)29)4-6-18(15)30-19-5-3-12(22)9-17(19)23/h3-11,24-25H,1-2H3
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4.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18675
PNG
((2S)-2-hydroxy-3-(4-isothiocyanatophenoxy)-2-methy...)
Show SMILES CC(O)(COc1ccc([N-]C#[S+])cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C18H14F3N3O5S/c1-17(26,9-29-13-5-2-11(3-6-13)22-10-30)16(25)23-12-4-7-15(24(27)28)14(8-12)18(19,20)21/h2-8,26H,9H2,1H3,(H,23,25)
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4.62 -44.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18661
PNG
((2R)-3-[(4-acetamidophenyl)sulfanyl]-2-hydroxy-2-m...)
Show SMILES CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H18F3N3O5S/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
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4.90 -44.1n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220496
PNG
(US9296741, 85)
Show SMILES Cn1cc(-c2cc(ccc2Oc2ccccc2)S(C)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H18N2O4S/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/h3-13,22H,1-2H3
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5.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its inhibitory activity against human placental aldose reductase


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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18667
PNG
((2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromet...)
Show SMILES CCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C20H19F3N2O6/c1-3-17(26)12-4-7-14(8-5-12)31-11-19(2,28)18(27)24-13-6-9-16(25(29)30)15(10-13)20(21,22)23/h4-10,28H,3,11H2,1-2H3,(H,24,27)/t19-/m0/s1
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6.07 -43.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18663
PNG
((2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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6.11 -43.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220422
PNG
(US9296741, 11)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2cccnc2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C20H18N4O4S/c1-24-12-17(15-7-9-22-19(15)20(24)25)16-10-13(23-29(2,26)27)5-6-18(16)28-14-4-3-8-21-11-14/h3-12,22-23H,1-2H3
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6.30n/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
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50241744
PNG
(CHEMBL4060619)
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6.40n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50196034
PNG
(CHEMBL410802 | QEDIIRNIARHLAQVGDSMDR)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:27.27,129.129,35.39,70.70,104.105,143.143,8.12,2.2,118.118,86.85,wD:31.31,75.74,59.59,63.63,43.48,137.137,16.23,109.109,52.52,4.4,159.159,151.151,96.96,(58.76,-35.75,;58.76,-37.29,;57.42,-38.06,;56.09,-37.29,;57.42,-39.6,;58.76,-40.37,;60.09,-39.6,;60.09,-38.06,;61.42,-40.37,;61.42,-41.91,;60.09,-42.68,;60.09,-44.22,;58.76,-41.91,;62.76,-39.6,;64.09,-40.37,;64.09,-41.91,;65.43,-39.6,;65.43,-38.06,;66.76,-37.29,;66.76,-35.75,;68.09,-34.98,;68.09,-33.44,;69.43,-32.67,;66.76,-32.67,;66.76,-40.37,;68.09,-39.6,;68.09,-38.06,;69.43,-40.37,;70.76,-39.6,;72.09,-40.37,;72.09,-41.91,;73.43,-39.6,;74.76,-40.37,;76.09,-39.6,;76.09,-38.06,;77.43,-40.37,;77.43,-41.91,;76.09,-42.68,;74.76,-41.91,;76.09,-44.22,;78.76,-39.6,;80.1,-40.37,;80.1,-41.91,;81.43,-39.6,;81.43,-38.06,;80.1,-37.29,;80.1,-35.75,;78.76,-34.98,;81.43,-34.98,;82.76,-40.37,;84.1,-39.6,;84.1,-38.06,;85.43,-40.37,;85.43,-41.91,;86.76,-39.6,;88.1,-40.37,;89.43,-39.6,;90.77,-40.37,;89.43,-38.06,;73.43,-38.06,;74.76,-37.29,;72.09,-37.29,;72.09,-35.75,;69.43,-41.91,;68.09,-42.68,;70.76,-42.68,;70.76,-44.22,;56.09,-40.37,;56.09,-41.91,;54.76,-39.6,;53.42,-40.37,;53.42,-41.91,;52.09,-39.6,;52.09,-38.06,;50.75,-40.37,;49.42,-39.6,;49.42,-38.06,;48.09,-37.29,;46.75,-38.06,;45.42,-37.29,;45.42,-35.75,;46.75,-34.98,;44.09,-34.98,;48.09,-40.37,;48.99,-41.62,;46.75,-39.6,;45.42,-40.37,;45.42,-41.91,;46.75,-42.68,;46.91,-44.21,;48.42,-44.53,;49.19,-43.2,;48.16,-42.05,;44.09,-39.6,;44.09,-38.06,;42.75,-40.37,;41.42,-39.6,;41.42,-38.06,;40.09,-37.29,;38.75,-38.06,;40.09,-35.75,;40.09,-40.37,;40.09,-41.91,;38.75,-39.6,;37.42,-40.37,;37.42,-41.91,;36.08,-39.6,;36.08,-38.06,;34.75,-40.37,;33.42,-39.6,;33.42,-38.06,;32.08,-37.29,;32.08,-35.75,;30.75,-34.98,;33.42,-34.98,;32.08,-40.37,;32.08,-41.91,;30.75,-39.6,;29.42,-40.37,;29.42,-41.91,;28.08,-42.68,;30.75,-42.68,;28.08,-39.6,;28.08,-38.06,;26.75,-40.37,;25.41,-39.6,;24.08,-40.37,;24.08,-41.91,;22.75,-39.6,;21.41,-40.37,;21.41,-41.91,;20.08,-42.68,;20.08,-44.22,;18.75,-41.91,;20.08,-39.6,;20.08,-38.06,;18.75,-40.37,;17.41,-39.6,;17.41,-38.06,;16.08,-37.29,;16.08,-40.37,;16.08,-41.91,;14.75,-39.6,;13.41,-40.37,;13.41,-41.91,;12.08,-42.68,;12.08,-44.22,;10.74,-44.99,;12.08,-39.6,;12.08,-38.06,;10.74,-40.37,;9.41,-39.6,;9.41,-38.06,;8.08,-37.29,;8.08,-35.75,;6.74,-38.06,;8.08,-40.37,;8.08,-41.91,;6.74,-39.6,;5.41,-40.37,;4.08,-39.6,;2.74,-40.37,;1.41,-39.6,;.08,-40.37,;-1.26,-39.6,;-2.59,-40.37,;-1.26,-38.06,;5.41,-41.91,;4.08,-42.68,;6.74,-42.68,)|
Show InChI InChI=1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)79(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-43-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(24-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-100(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,163)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,155)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1
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7n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bak from human Bcl-xL by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18676
PNG
((2S)-3-[(4-fluorophenyl)amino]-2-hydroxy-2-methyl-...)
Show SMILES C[C@](O)(CNc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H15F4N3O4/c1-16(26,9-22-11-4-2-10(18)3-5-11)15(25)23-12-6-7-14(24(27)28)13(8-12)17(19,20)21/h2-8,22,26H,9H2,1H3,(H,23,25)/t16-/m0/s1
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7.96 -43.0n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50241743
PNG
(CHEMBL4059602)
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9n/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
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220501
PNG
(US9296741, 90)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(cc2)C#N)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C23H20N4O4S/c1-3-32(29,30)26-16-6-9-21(31-17-7-4-15(13-24)5-8-17)19(12-16)20-14-27(2)23(28)22-18(20)10-11-25-22/h4-12,14,25-26H,3H2,1-2H3
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9.40n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18668
PNG
((2S)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(Cl)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14ClF3N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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9.56 -42.5n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220417
PNG
(US9296741, 6)
Show SMILES CC(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H19N3O3/c1-14(26)24-15-8-9-20(28-16-6-4-3-5-7-16)18(12-15)19-13-25(2)22(27)21-17(19)10-11-23-21/h3-13,23H,1-2H3,(H,24,26)
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9.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its inhibitory activity against human placental aldose reductase


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
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50196034
PNG
(CHEMBL410802 | QEDIIRNIARHLAQVGDSMDR)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:27.27,129.129,35.39,70.70,104.105,143.143,8.12,2.2,118.118,86.85,wD:31.31,75.74,59.59,63.63,43.48,137.137,16.23,109.109,52.52,4.4,159.159,151.151,96.96,(58.76,-35.75,;58.76,-37.29,;57.42,-38.06,;56.09,-37.29,;57.42,-39.6,;58.76,-40.37,;60.09,-39.6,;60.09,-38.06,;61.42,-40.37,;61.42,-41.91,;60.09,-42.68,;60.09,-44.22,;58.76,-41.91,;62.76,-39.6,;64.09,-40.37,;64.09,-41.91,;65.43,-39.6,;65.43,-38.06,;66.76,-37.29,;66.76,-35.75,;68.09,-34.98,;68.09,-33.44,;69.43,-32.67,;66.76,-32.67,;66.76,-40.37,;68.09,-39.6,;68.09,-38.06,;69.43,-40.37,;70.76,-39.6,;72.09,-40.37,;72.09,-41.91,;73.43,-39.6,;74.76,-40.37,;76.09,-39.6,;76.09,-38.06,;77.43,-40.37,;77.43,-41.91,;76.09,-42.68,;74.76,-41.91,;76.09,-44.22,;78.76,-39.6,;80.1,-40.37,;80.1,-41.91,;81.43,-39.6,;81.43,-38.06,;80.1,-37.29,;80.1,-35.75,;78.76,-34.98,;81.43,-34.98,;82.76,-40.37,;84.1,-39.6,;84.1,-38.06,;85.43,-40.37,;85.43,-41.91,;86.76,-39.6,;88.1,-40.37,;89.43,-39.6,;90.77,-40.37,;89.43,-38.06,;73.43,-38.06,;74.76,-37.29,;72.09,-37.29,;72.09,-35.75,;69.43,-41.91,;68.09,-42.68,;70.76,-42.68,;70.76,-44.22,;56.09,-40.37,;56.09,-41.91,;54.76,-39.6,;53.42,-40.37,;53.42,-41.91,;52.09,-39.6,;52.09,-38.06,;50.75,-40.37,;49.42,-39.6,;49.42,-38.06,;48.09,-37.29,;46.75,-38.06,;45.42,-37.29,;45.42,-35.75,;46.75,-34.98,;44.09,-34.98,;48.09,-40.37,;48.99,-41.62,;46.75,-39.6,;45.42,-40.37,;45.42,-41.91,;46.75,-42.68,;46.91,-44.21,;48.42,-44.53,;49.19,-43.2,;48.16,-42.05,;44.09,-39.6,;44.09,-38.06,;42.75,-40.37,;41.42,-39.6,;41.42,-38.06,;40.09,-37.29,;38.75,-38.06,;40.09,-35.75,;40.09,-40.37,;40.09,-41.91,;38.75,-39.6,;37.42,-40.37,;37.42,-41.91,;36.08,-39.6,;36.08,-38.06,;34.75,-40.37,;33.42,-39.6,;33.42,-38.06,;32.08,-37.29,;32.08,-35.75,;30.75,-34.98,;33.42,-34.98,;32.08,-40.37,;32.08,-41.91,;30.75,-39.6,;29.42,-40.37,;29.42,-41.91,;28.08,-42.68,;30.75,-42.68,;28.08,-39.6,;28.08,-38.06,;26.75,-40.37,;25.41,-39.6,;24.08,-40.37,;24.08,-41.91,;22.75,-39.6,;21.41,-40.37,;21.41,-41.91,;20.08,-42.68,;20.08,-44.22,;18.75,-41.91,;20.08,-39.6,;20.08,-38.06,;18.75,-40.37,;17.41,-39.6,;17.41,-38.06,;16.08,-37.29,;16.08,-40.37,;16.08,-41.91,;14.75,-39.6,;13.41,-40.37,;13.41,-41.91,;12.08,-42.68,;12.08,-44.22,;10.74,-44.99,;12.08,-39.6,;12.08,-38.06,;10.74,-40.37,;9.41,-39.6,;9.41,-38.06,;8.08,-37.29,;8.08,-35.75,;6.74,-38.06,;8.08,-40.37,;8.08,-41.91,;6.74,-39.6,;5.41,-40.37,;4.08,-39.6,;2.74,-40.37,;1.41,-39.6,;.08,-40.37,;-1.26,-39.6,;-2.59,-40.37,;-1.26,-38.06,;5.41,-41.91,;4.08,-42.68,;6.74,-42.68,)|
Show InChI InChI=1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)79(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-43-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(24-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-100(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,163)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,155)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1
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11n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid from human Bcl2 by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18669
PNG
((2S)-3-(4-bromophenoxy)-2-hydroxy-2-methyl-N-[4-ni...)
Show SMILES C[C@](O)(COc1ccc(Br)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14BrF3N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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11.6 -42.1n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220473
PNG
(US9296741, 62)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H18F3N3O4S/c1-3-33(30,31)27-13-4-5-19(32-21-17(24)8-12(23)9-18(21)25)15(10-13)16-11-28(2)22(29)20-14(16)6-7-26-20/h4-11,26-27H,3H2,1-2H3
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12n/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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50196034
PNG
(CHEMBL410802 | QEDIIRNIARHLAQVGDSMDR)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:27.27,129.129,35.39,70.70,104.105,143.143,8.12,2.2,118.118,86.85,wD:31.31,75.74,59.59,63.63,43.48,137.137,16.23,109.109,52.52,4.4,159.159,151.151,96.96,(58.76,-35.75,;58.76,-37.29,;57.42,-38.06,;56.09,-37.29,;57.42,-39.6,;58.76,-40.37,;60.09,-39.6,;60.09,-38.06,;61.42,-40.37,;61.42,-41.91,;60.09,-42.68,;60.09,-44.22,;58.76,-41.91,;62.76,-39.6,;64.09,-40.37,;64.09,-41.91,;65.43,-39.6,;65.43,-38.06,;66.76,-37.29,;66.76,-35.75,;68.09,-34.98,;68.09,-33.44,;69.43,-32.67,;66.76,-32.67,;66.76,-40.37,;68.09,-39.6,;68.09,-38.06,;69.43,-40.37,;70.76,-39.6,;72.09,-40.37,;72.09,-41.91,;73.43,-39.6,;74.76,-40.37,;76.09,-39.6,;76.09,-38.06,;77.43,-40.37,;77.43,-41.91,;76.09,-42.68,;74.76,-41.91,;76.09,-44.22,;78.76,-39.6,;80.1,-40.37,;80.1,-41.91,;81.43,-39.6,;81.43,-38.06,;80.1,-37.29,;80.1,-35.75,;78.76,-34.98,;81.43,-34.98,;82.76,-40.37,;84.1,-39.6,;84.1,-38.06,;85.43,-40.37,;85.43,-41.91,;86.76,-39.6,;88.1,-40.37,;89.43,-39.6,;90.77,-40.37,;89.43,-38.06,;73.43,-38.06,;74.76,-37.29,;72.09,-37.29,;72.09,-35.75,;69.43,-41.91,;68.09,-42.68,;70.76,-42.68,;70.76,-44.22,;56.09,-40.37,;56.09,-41.91,;54.76,-39.6,;53.42,-40.37,;53.42,-41.91,;52.09,-39.6,;52.09,-38.06,;50.75,-40.37,;49.42,-39.6,;49.42,-38.06,;48.09,-37.29,;46.75,-38.06,;45.42,-37.29,;45.42,-35.75,;46.75,-34.98,;44.09,-34.98,;48.09,-40.37,;48.99,-41.62,;46.75,-39.6,;45.42,-40.37,;45.42,-41.91,;46.75,-42.68,;46.91,-44.21,;48.42,-44.53,;49.19,-43.2,;48.16,-42.05,;44.09,-39.6,;44.09,-38.06,;42.75,-40.37,;41.42,-39.6,;41.42,-38.06,;40.09,-37.29,;38.75,-38.06,;40.09,-35.75,;40.09,-40.37,;40.09,-41.91,;38.75,-39.6,;37.42,-40.37,;37.42,-41.91,;36.08,-39.6,;36.08,-38.06,;34.75,-40.37,;33.42,-39.6,;33.42,-38.06,;32.08,-37.29,;32.08,-35.75,;30.75,-34.98,;33.42,-34.98,;32.08,-40.37,;32.08,-41.91,;30.75,-39.6,;29.42,-40.37,;29.42,-41.91,;28.08,-42.68,;30.75,-42.68,;28.08,-39.6,;28.08,-38.06,;26.75,-40.37,;25.41,-39.6,;24.08,-40.37,;24.08,-41.91,;22.75,-39.6,;21.41,-40.37,;21.41,-41.91,;20.08,-42.68,;20.08,-44.22,;18.75,-41.91,;20.08,-39.6,;20.08,-38.06,;18.75,-40.37,;17.41,-39.6,;17.41,-38.06,;16.08,-37.29,;16.08,-40.37,;16.08,-41.91,;14.75,-39.6,;13.41,-40.37,;13.41,-41.91,;12.08,-42.68,;12.08,-44.22,;10.74,-44.99,;12.08,-39.6,;12.08,-38.06,;10.74,-40.37,;9.41,-39.6,;9.41,-38.06,;8.08,-37.29,;8.08,-35.75,;6.74,-38.06,;8.08,-40.37,;8.08,-41.91,;6.74,-39.6,;5.41,-40.37,;4.08,-39.6,;2.74,-40.37,;1.41,-39.6,;.08,-40.37,;-1.26,-39.6,;-2.59,-40.37,;-1.26,-38.06,;5.41,-41.91,;4.08,-42.68,;6.74,-42.68,)|
Show InChI InChI=1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)79(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-43-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(24-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-100(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,163)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,155)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1
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12n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid from human Mcl1 by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(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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12n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of Fibrinogen binding to Fibrinogen receptor


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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31198
PNG
(spiro-oxindole, 4)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1 |r|
Show InChI InChI=1S/C29H36Cl2N4O3/c1-28(2,3)17-23-29(21-8-7-20(31)16-22(21)33-27(29)37)24(18-5-4-6-19(30)15-18)25(34-23)26(36)32-9-10-35-11-13-38-14-12-35/h4-8,15-16,23-25,34H,9-14,17H2,1-3H3,(H,32,36)(H,33,37)/t23-,24+,25-,29+/m1/s1
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13 -44.7n/an/an/an/an/a7.523



University of Michigan



Assay Description
The dose-dependent binding experiments were carried out with serial dilutions of the tested compounds in DMSO. A 5 ul sample of the tested samples an...


J Med Chem 49: 3432-5 (2006)


Article DOI: 10.1021/jm051122a
BindingDB Entry DOI: 10.7270/Q24F1P3B
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18672
PNG
((2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-...)
Show SMILES COc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C18H17F3N2O6/c1-17(25,10-29-13-6-4-12(28-2)5-7-13)16(24)22-11-3-8-15(23(26)27)14(9-11)18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)/t17-/m0/s1
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13.7 -41.7n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220430
PNG
(US9296741, 19)
Show SMILES Cn1cc(-c2cc(ccc2Oc2ccccc2)C(N)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H17N3O3/c1-24-12-17(15-9-10-23-19(15)21(24)26)16-11-13(20(22)25)7-8-18(16)27-14-5-3-2-4-6-14/h2-12,23H,1H3,(H2,22,25)
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14n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18674
PNG
((2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-meth...)
Show SMILES C[C@](O)(COc1ccc(cc1)-c1ccc2[nH]ccc2c1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C25H20F3N3O5/c1-24(33,23(32)30-18-5-9-22(31(34)35)20(13-18)25(26,27)28)14-36-19-6-2-15(3-7-19)16-4-8-21-17(12-16)10-11-29-21/h2-13,29,33H,14H2,1H3,(H,30,32)/t24-/m0/s1
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17.0 -41.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50214871
PNG
(1,4-bis(5,6,7-trihydroxy-8-isobutyl-2-methyl-4-oxo...)
Show SMILES CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccc(cc1)-c1c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c1=O)c2=O
Show InChI InChI=1S/C34H34O10/c1-13(2)11-19-25(35)31(41)29(39)23-27(37)21(15(5)43-33(19)23)17-7-9-18(10-8-17)22-16(6)44-34-20(12-14(3)4)26(36)32(42)30(40)24(34)28(22)38/h7-10,13-14,35-36,39-42H,11-12H2,1-6H3
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17n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization assay


J Med Chem 50: 3163-6 (2007)


Article DOI: 10.1021/jm070383c
BindingDB Entry DOI: 10.7270/Q2NZ87BK
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50214871
PNG
(1,4-bis(5,6,7-trihydroxy-8-isobutyl-2-methyl-4-oxo...)
Show SMILES CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccc(cc1)-c1c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c1=O)c2=O
Show InChI InChI=1S/C34H34O10/c1-13(2)11-19-25(35)31(41)29(39)23-27(37)21(15(5)43-33(19)23)17-7-9-18(10-8-17)22-16(6)44-34-20(12-14(3)4)26(36)32(42)30(40)24(34)28(22)38/h7-10,13-14,35-36,39-42H,11-12H2,1-6H3
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18n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization assay


J Med Chem 50: 3163-6 (2007)


Article DOI: 10.1021/jm070383c
BindingDB Entry DOI: 10.7270/Q2NZ87BK
More data for this
Ligand-Target Pair
BRD4/HDAC1


(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
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19n/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
XIAP-BIR3


(Homo sapiens (Human))
BDBM13211
PNG
((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H34N4O3/c1-2-21(28)25(32)29-22-15-9-14-20-16-17-23(31(20)27(22)34)26(33)30-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-24H,2,9,14-17,28H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23-/m0/s1
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25 -43.0n/an/an/an/an/a7.522



University of Michigan



Assay Description
A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...


J Med Chem 49: 7916-20 (2006)


Article DOI: 10.1021/jm061108d
BindingDB Entry DOI: 10.7270/Q2VD6WPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
BRD4/HDAC1


(Homo sapiens (Human))
BDBM50241753
PNG
(CHEMBL4061028)
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26n/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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18670
PNG
((2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nit...)
Show SMILES C[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14F3IN2O5/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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30.0 -39.9n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220552
PNG
(US9296741, 141)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2cncnc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C20H19N5O4S/c1-3-30(27,28)24-13-4-5-18(29-14-9-21-12-22-10-14)16(8-13)17-11-25(2)20(26)19-15(17)6-7-23-19/h4-12,23-24H,3H2,1-2H3
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32n/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
BRD4/HDAC1


(Homo sapiens (Human))
BDBM220424
PNG
(US9296741, 13)
Show SMILES CCNC(=O)c1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C23H21N3O3/c1-3-24-22(27)15-9-10-20(29-16-7-5-4-6-8-16)18(13-15)19-14-26(2)23(28)21-17(19)11-12-25-21/h4-14,25H,3H2,1-2H3,(H,24,27)
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32n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18671
PNG
((2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-[4-n...)
Show SMILES Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C18H17F3N2O5/c1-11-3-6-13(7-4-11)28-10-17(2,25)16(24)22-12-5-8-15(23(26)27)14(9-12)18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)/t17-/m0/s1
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34.8 -39.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
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