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Compile Data Set for Download or QSAR

Found 37 hits with Last Name = 'stumpfe' and Initial = 'd'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077217
PNG
(CHEMBL3416885)
Show SMILES CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12
Show InChI InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077213
PNG
(CHEMBL3416860)
Show SMILES Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C29H28N2O2/c1-21-27(24-12-6-8-14-26(24)31(21)19-22-9-3-2-4-10-22)28(32)30-17-15-29(16-18-30)25-13-7-5-11-23(25)20-33-29/h2-14H,15-20H2,1H3
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2n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077206
PNG
(CHEMBL3416861)
Show SMILES Clc1ccc2c(c[nH]c2c1)C(=O)N1CCC2(CC1)OCc1ccccc21
Show InChI InChI=1S/C21H19ClN2O2/c22-15-5-6-16-17(12-23-19(16)11-15)20(25)24-9-7-21(8-10-24)18-4-2-1-3-14(18)13-26-21/h1-6,11-12,23H,7-10,13H2
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4n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163460
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-trifluoro...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(c2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C16H11F3N4OS/c17-16(18,19)10-3-1-2-9(6-10)13-11(7-20)14(22)23-15(12(13)8-21)25-5-4-24/h1-3,6,24H,4-5H2,(H2,22,23)
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14.1n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163452
PNG
(2-Amino-4-(3-fluoro-phenyl)-6-(2-hydroxy-ethylsulf...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(F)c2)c1C#N
Show InChI InChI=1S/C15H11FN4OS/c16-10-3-1-2-9(6-10)13-11(7-17)14(19)20-15(12(13)8-18)22-5-4-21/h1-3,6,21H,4-5H2,(H2,19,20)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163453
PNG
(2-Amino-4-(3-difluoromethoxy-phenyl)-6-(2-hydroxy-...)
Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(OC(F)F)c2)c1C#N
Show InChI InChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-2-9(6-10)13-11(7-19)14(21)22-15(12(13)8-20)25-5-4-23/h1-3,6,16,23H,4-5H2,(H2,21,22)
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39.8n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077462
PNG
(CHEMBL3416859)
Show SMILES CCOc1ccc2ccccc2c1C(=O)N1CCC2(CC1)OCc1ccccc21
Show InChI InChI=1S/C25H25NO3/c1-2-28-22-12-11-18-7-3-5-9-20(18)23(22)24(27)26-15-13-25(14-16-26)21-10-6-4-8-19(21)17-29-25/h3-12H,2,13-17H2,1H3
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81n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163462
PNG
(2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-m-tolyl-pyri...)
Show SMILES Cc1cccc(c1)-c1c(C#N)c(N)nc(SCCO)c1C#N
Show InChI InChI=1S/C16H14N4OS/c1-10-3-2-4-11(7-10)14-12(8-17)15(19)20-16(13(14)9-18)22-6-5-21/h2-4,7,21H,5-6H2,1H3,(H2,19,20)
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81.3n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077460
PNG
(CHEMBL3416864)
Show SMILES Cc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30N2O2/c1-22-27(25-14-8-9-15-26(25)31(22)21-24-12-6-3-7-13-24)28(32)30-18-16-29(33,17-19-30)20-23-10-4-2-5-11-23/h2-15,33H,16-21H2,1H3
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295n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077454
PNG
(CHEMBL3416858)
Show SMILES CCOc1ccc2ccccc2c1C(=O)N1CCC(O)(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H27NO3/c1-2-29-22-13-12-20-10-6-7-11-21(20)23(22)24(27)26-16-14-25(28,15-17-26)18-19-8-4-3-5-9-19/h3-13,28H,2,14-18H2,1H3
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2.83E+3n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50229708
PNG
(CHEMBL4069862)
Show SMILES C1CC2=C(CS1)N=C(NC2)c1ccccc1 |c:2,7|
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n/an/a 2.5n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/a 3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/a 5n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5380
PNG
(2,4-Disubstituted Pyrimidine 2d | N-(3,5-dimethylp...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-n2ccnc2-c2ccccc2)c1
Show InChI InChI=1S/C21H19N5/c1-15-12-16(2)14-18(13-15)24-21-23-9-8-19(25-21)26-11-10-22-20(26)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at VEGFR2


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50229706
PNG
(CHEMBL4080549)
Show SMILES C1Cc2nc(ncc2CS1)-c1ccccc1
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n/an/a 6.30n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 7n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50229707
PNG
(CHEMBL4098578)
Show SMILES C(CN1CCOCC1)NCc1ccc(cc1)-c1ccc2C=CCNc2c1 |c:22|
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n/an/a 20n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50384799
PNG
(CHEMBL2037483)
Show SMILES COc1ccc(cc1F)C1NC(NCc2ccccc2)SC1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H24FN3O3S2/c1-30-20-12-9-17(13-19(20)24)21-22(16-7-10-18(11-8-16)32(25,28)29)31-23(27-21)26-14-15-5-3-2-4-6-15/h2-13,21-23,26-27H,14H2,1H3,(H2,25,28,29)
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n/an/a 20n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50364776
PNG
(CHEMBL1952141 | CHEMBL1952329)
Show SMILES CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
Show InChI InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
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n/an/a 20n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50229705
PNG
(CHEMBL4103924)
Show SMILES C1OCN(C1c1ccccc1)c1ccc(cc1)-c1cncc(c1)-c1ncccn1
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n/an/a 25n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50364787
PNG
(CHEMBL1952107)
Show SMILES Oc1ccc(cc1)-n1nnc2ccc(NCc3ccc(F)cc3)nc12
Show InChI InChI=1S/C18H14FN5O/c19-13-3-1-12(2-4-13)11-20-17-10-9-16-18(21-17)24(23-22-16)14-5-7-15(25)8-6-14/h1-10,25H,11H2,(H,20,21)
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n/an/a 69n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50364806
PNG
(CHEMBL1952328)
Show SMILES Oc1ccc(cc1)-c1cnc2ccc(NCc3ccc(F)cc3)nn12
Show InChI InChI=1S/C19H15FN4O/c20-15-5-1-13(2-6-15)11-21-18-9-10-19-22-12-17(24(19)23-18)14-3-7-16(25)8-4-14/h1-10,12,25H,11H2,(H,21,23)
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n/an/a 130n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50364792
PNG
(CHEMBL1952112)
Show SMILES CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
Show InChI InChI=1S/C19H21F3N6O/c1-27-9-7-13(8-10-27)12-23-17-6-5-16-18(24-17)28(26-25-16)14-3-2-4-15(11-14)29-19(20,21)22/h2-6,11,13H,7-10,12H2,1H3,(H,23,24)
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n/an/a 155n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50229709
PNG
(CHEMBL4090855)
Show SMILES C1CC2=C(CNC(=N2)c2ccccc2)CO1 |c:6,t:2|
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n/an/a 200n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50229710
PNG
(CHEMBL4076784)
Show SMILES C(CCC1CCCCC1)CNc1nnc2SCCn12
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n/an/a 316n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL




J Med Chem 60: 1238-1246 (2017)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5400
PNG
(2,4-Disubstituted Pyrimidine 5b | N-(3,5-dimethylp...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-n2ccnc2-c2cccnc2)c1
Show InChI InChI=1S/C20H18N6/c1-14-10-15(2)12-17(11-14)24-20-23-7-5-18(25-20)26-9-8-22-19(26)16-4-3-6-21-13-16/h3-13H,1-2H3,(H,23,24,25)
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n/an/a 2.39E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Antagonist activity at VEGFR2


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19828
PNG
((1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cy...)
Show SMILES Clc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19817
PNG
((1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1ccccc1 |r|
Show InChI InChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)/t13-,15+/m0/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (Human))
BDBM19817
PNG
((1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1ccccc1 |r|
Show InChI InChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)/t13-,15+/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50049661
PNG
(3''''-Fluoro-4''''-methoxy-[1,1'';2'',1'''']terphe...)
Show SMILES COc1ccc(cc1F)-c1ccccc1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C19H16FNO3S/c1-24-19-11-8-14(12-18(19)20)17-5-3-2-4-16(17)13-6-9-15(10-7-13)25(21,22)23/h2-12H,1H3,(H2,21,22,23)
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n/an/a 7.16E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Porphobilinogen synthase


(Homo sapiens (Human))
BDBM50441097
PNG
(CHEMBL2430564)
Show SMILES OC(=O)c1cc(cs1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H7ClO2S/c12-9-3-1-7(2-4-9)8-5-10(11(13)14)15-6-8/h1-6H,(H,13,14)
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n/an/a 8.53E+4n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ALADH after 20 mins


Bioorg Med Chem Lett 23: 5558-62 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.052
BindingDB Entry DOI: 10.7270/Q2FQ9Z2S
More data for this
Ligand-Target Pair
Porphobilinogen synthase


(Homo sapiens (Human))
BDBM50441098
PNG
(CHEMBL2430563)
Show SMILES OC(=O)c1cc(cs1)-c1ccc(Br)cc1
Show InChI InChI=1S/C11H7BrO2S/c12-9-3-1-7(2-4-9)8-5-10(11(13)14)15-6-8/h1-6H,(H,13,14)
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n/an/a 9.97E+4n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ALADH after 20 mins


Bioorg Med Chem Lett 23: 5558-62 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.052
BindingDB Entry DOI: 10.7270/Q2FQ9Z2S
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19828
PNG
((1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cy...)
Show SMILES Clc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1
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n/an/a 1.02E+5n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
BindingDB Entry DOI: 10.7270/Q2RJ4KGS
More data for this
Ligand-Target Pair
Porphobilinogen synthase


(Homo sapiens (Human))
BDBM50441101
PNG
(CHEMBL2430571)
Show SMILES OC(=O)c1ccc2n(Cc3ccc(F)cc3)c(=O)n(Cc3ncccn3)c2c1
Show InChI InChI=1S/C20H15FN4O3/c21-15-5-2-13(3-6-15)11-24-16-7-4-14(19(26)27)10-17(16)25(20(24)28)12-18-22-8-1-9-23-18/h1-10H,11-12H2,(H,26,27)
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n/an/a 1.19E+5n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ALADH after 20 mins


Bioorg Med Chem Lett 23: 5558-62 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.052
BindingDB Entry DOI: 10.7270/Q2FQ9Z2S
More data for this
Ligand-Target Pair
Porphobilinogen synthase


(Homo sapiens (Human))
BDBM50441099
PNG
(CHEMBL2430574)
Show SMILES OC(=O)c1ccc2n(Cc3cccc(c3)C(F)(F)F)c(CCNC(=O)c3cccs3)nc2c1
Show InChI InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
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n/an/a 7.40E+5n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ALADH after 20 mins


Bioorg Med Chem Lett 23: 5558-62 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.052
BindingDB Entry DOI: 10.7270/Q2FQ9Z2S
More data for this
Ligand-Target Pair
Porphobilinogen synthase


(Homo sapiens (Human))
BDBM50441100
PNG
(CHEMBL2430572)
Show SMILES OC(=O)c1ccc2n(Cc3ccc(F)cc3)c(=O)n(CCN3CCCC3)c2c1
Show InChI InChI=1S/C21H22FN3O3/c22-17-6-3-15(4-7-17)14-25-18-8-5-16(20(26)27)13-19(18)24(21(25)28)12-11-23-9-1-2-10-23/h3-8,13H,1-2,9-12,14H2,(H,26,27)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University Hospital of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human ALADH after 20 mins


Bioorg Med Chem Lett 23: 5558-62 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.052
BindingDB Entry DOI: 10.7270/Q2FQ9Z2S
More data for this
Ligand-Target Pair