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Compile Data Set for Download or QSAR

Found 5896 hits with Last Name = 'lin' and Initial = 'x'   
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
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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0.370n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora B (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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0.460n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at 5HT2A receptor


J Med Chem 55: 5749-59 (2012)


Article DOI: 10.1021/jm300338m
BindingDB Entry DOI: 10.7270/Q2FQ9XQW
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265666
PNG
(CHEMBL4068431)
PDB

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0.800n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
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
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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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263570
PNG
(CHEMBL4066422)
PDB
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1n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263573
PNG
(CHEMBL4080708)
PDB
MMDB

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1.20n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263570
PNG
(CHEMBL4066422)
PDB
MMDB

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1.20n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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-containing protein 4


(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)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265655
PNG
(CHEMBL4099010)
PDB

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



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265637
PNG
(CHEMBL4073279)
PDB

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



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265636
PNG
(CHEMBL4090068)
PDB

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1.90n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263572
PNG
(CHEMBL4092050)
PDB
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2n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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2n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


J Med Chem 55: 5749-59 (2012)


Article DOI: 10.1021/jm300338m
BindingDB Entry DOI: 10.7270/Q2FQ9XQW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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2n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at 5HT2A receptor


J Med Chem 55: 5749-59 (2012)


Article DOI: 10.1021/jm300338m
BindingDB Entry DOI: 10.7270/Q2FQ9XQW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260099
PNG
(CHEMBL4075567)
PDB

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2n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263577
PNG
(CHEMBL4099651)
PDB
MMDB

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2.30n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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)
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM210850
PNG
(US9290467, 20)
Show SMILES FC(F)(F)c1ccc2c(OC\C=C\COc3ccc(C[C@H](NC2=O)C(=O)NC2(CC2)C#N)cc3Cl)c1 |r,t:11|
Show InChI InChI=1/C25H21ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h1-6,11,13,19H,7-10,12H2,(H,31,33)(H,32,34)/b2-1+/t19-/s2
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2.40n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM210854
PNG
(US9290467, 24 | US9290467, 25 | US9290467, 26)
Show SMILES Ic1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC1(CC1)C#N |r,t:18|
Show InChI InChI=1/C24H22IN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/s2
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2.5n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263578
PNG
(CHEMBL4064172)
PDB
MMDB

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2.5n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265623
PNG
(CHEMBL4091597)
PDB

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2.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265653
PNG
(CHEMBL4094644)
PDB

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2.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263571
PNG
(CHEMBL4062591)
PDB
MMDB

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3n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM210859
PNG
(US9290467, 29)
Show SMILES Clc1cc2C[C@H](NC(=O)c3cc4CCCCc4cc3OCCCCOc1cc2)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1/C28H30ClN3O4/c29-22-13-18-7-8-24(22)35-11-3-4-12-36-25-16-20-6-2-1-5-19(20)15-21(25)26(33)31-23(14-18)27(34)32-28(17-30)9-10-28/h7-8,13,15-16,23H,1-6,9-12,14H2,(H,31,33)(H,32,34)/t23-/s2
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3n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 1 (17-beta-HSD1)


(Homo sapiens (Human))
BDBM17290
PNG
(E2-adenosine hybrid compound, 8 | EM-1745 | EM1745...)
Show SMILES [H][C@@]12CC(CCCCCCCCC(=O)OCC3OC(C(O)C3O)n3cnc4c(N)ncnc34)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22?,25-,26-,27+,28?,31?,32?,33+,36?,37+/m1/s1
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3 -50.6n/an/an/an/an/a7.537



CHUL



Assay Description
For steady-state kinetic study of hybrid inhibitors, a Fluorolog 3 instrument was used to monitor the fluorescent signal of NADPH formed during estra...


FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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3n/an/an/an/an/an/an/an/a



CHUQ - Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibition of (unknown origin) 17beta-HSD1 assessed as conversion of [14C]estradiol to [14C]estrone using NADP+


Eur J Med Chem 43: 2298-306 (2008)


Article DOI: 10.1016/j.ejmech.2008.01.044
BindingDB Entry DOI: 10.7270/Q2P84BP6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50241749
PNG
(CHEMBL4098055)
PDB

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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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265657
PNG
(CHEMBL4075776)
PDB

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3.40n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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
Bromodomain-containing protein 4


(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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263569
PNG
(CHEMBL4087751)
PDB
MMDB

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3.70n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265659
PNG
(CHEMBL4089651)
PDB

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3.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265662
PNG
(CHEMBL4078875)
PDB

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4.40n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(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
Bromodomain-containing protein 4


(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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263574
PNG
(CHEMBL4065847)
PDB
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4.60n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora C (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263573
PNG
(CHEMBL4080708)
PDB
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4.80n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265625
PNG
(CHEMBL4082889)
PDB

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5.10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263576
PNG
(CHEMBL4072767)
PDB
MMDB

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5.20n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263584
PNG
(CHEMBL4084294)
PDB
MMDB

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5.40n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265663
PNG
(CHEMBL4083819)
PDB

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5.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50256398
PNG
(CHEMBL4064089)
Show InChI InChI=1S/C22H20FN3O4S/c1-3-31(28,29)25-15-6-9-20(30-16-7-4-14(23)5-8-16)18(12-15)19-13-26(2)21-17(19)10-11-24-22(21)27/h4-13,25H,3H2,1-2H3,(H,24,27)
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5.5n/an/an/an/an/an/an/an/a



AbbVie Inc., Oncology Discovery, 1 North Waukegan Rd., North Chicago, IL 60064, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2225-2233 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.057
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265622
PNG
(CHEMBL4063808)
PDB

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5.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




J Med Chem 60: 3828-3850 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00017
More data for this
Ligand-Target Pair
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