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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'könig' and Initial = 'm'   
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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150n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor of rat cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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210n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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240n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from adenosine A1 receptor of rat cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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680n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.13E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.18E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from Adenosine A2A receptor of rat striatal membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50144902
PNG
(3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...)
Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3|
Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1
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3.26E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from Adenosine A1 receptor of rat cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50144902
PNG
(3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...)
Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3|
Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1
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6.94E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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8.20E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity towards human adenosine A2B receptor in VA13 fibroblasts as inhibition of adenylate cyclase at 10 uM; Less than 10% inhibition


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50144902
PNG
(3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...)
Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3|
Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1
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9.45E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from rat Adenosine A1 receptor of cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50144902
PNG
(3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...)
Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3|
Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-298 from human adenosine A2B receptor expressed in HEK293 cells at 10 uM


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.39E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-298 from human adenosine A2B receptor expressed in HEK293 cells at 10 uM; Less than 10% inhibition


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM50144902
PNG
(3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...)
Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3|
Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1
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1.71E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50094569
PNG
(6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclop...)
Show SMILES CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O |t:9,12|
Show InChI InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes without GTP


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50094569
PNG
(6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclop...)
Show SMILES CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O |t:9,12|
Show InChI InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
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n/an/a 125n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes with GTP


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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n/an/a 680n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes without GTP


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase


J Nat Prod 70: 353-60 (2007)


Article DOI: 10.1021/np060505o
BindingDB Entry DOI: 10.7270/Q2930STQ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a 3.01E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50144902
PNG
(3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...)
Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3|
Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of forskolin-stimulated cAMP accumulation in chinese hamster ovary cell membranes expressing human adenosine A3 receptor


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430553
PNG
(CHEMBL2336919)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(C)CCCC=C |r|
Show InChI InChI=1S/C25H47NO/c1-8-9-10-18-26(7)22-15-17-24(5)21(14-16-25(24,6)23(22)27)20(4)13-11-12-19(2)3/h8,19-23,27H,1,9-18H2,2-7H3/t20-,21-,22+,23+,24-,25+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430556
PNG
(CHEMBL2336934)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(C)Cc1ccccc1 |r|
Show InChI InChI=1S/C27H45NO/c1-20(2)11-10-12-21(3)23-15-17-27(5)25(29)24(16-18-26(23,27)4)28(6)19-22-13-8-7-9-14-22/h7-9,13-14,20-21,23-25,29H,10-12,15-19H2,1-6H3/t21-,23-,24+,25+,26-,27+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
TYR_PHOSPHATASE_2 domain-containing protein


(Mycobacterium tuberculosis)
BDBM50192335
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-12-((S)-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C46H66N8O8/c1-8-28(5)38-43(58)50-36(23-27(3)4)44(59)54(7)37(25-31-26-48-33-20-14-13-19-32(31)33)42(57)49-35(24-30-17-11-10-12-18-30)40(55)47-22-16-15-21-34(41(56)52-38)51-46(62)53-39(45(60)61)29(6)9-2/h10-14,17-20,26-29,34-39,48H,8-9,15-16,21-25H2,1-7H3,(H,47,55)(H,49,57)(H,50,58)(H,52,56)(H,60,61)(H2,51,53,62)/t28-,29-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis ptpb


J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
TYR_PHOSPHATASE_2 domain-containing protein


(Mycobacterium tuberculosis)
BDBM50192337
PNG
((2S,3S)-2-(3-{(3S,6R,9S,12S,15S)-3-benzyl-9-isobut...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)c2ccccc2NC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H65N9O10/c1-8-27(6)37(43(61)62)53-45(64)51-31-20-14-15-21-47-38(56)32(23-28-16-10-9-11-17-28)48-40(58)34(24-35(55)29-18-12-13-19-30(29)50-44(46)63)54(7)42(60)33(22-25(2)3)49-41(59)36(26(4)5)52-39(31)57/h9-13,16-19,25-27,31-34,36-37H,8,14-15,20-24H2,1-7H3,(H,47,56)(H,48,58)(H,49,59)(H,52,57)(H,61,62)(H3,46,50,63)(H2,51,53,64)/t27-,31-,32-,33-,34+,36-,37-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis ptpb


J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430558
PNG
(CHEMBL2336925)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)NCc1ccccc1 |r|
Show InChI InChI=1S/C26H43NO/c1-19(2)10-9-11-20(3)22-14-16-26(5)24(28)23(15-17-25(22,26)4)27-18-21-12-7-6-8-13-21/h6-8,12-13,19-20,22-24,27-28H,9-11,14-18H2,1-5H3/t20-,22-,23+,24+,25-,26+/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a 9.28E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430559
PNG
(CHEMBL2337344)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N)CC[C@]12C |r|
Show InChI InChI=1S/C19H37NO/c1-13(2)7-6-8-14(3)15-9-11-19(5)17(21)16(20)10-12-18(15,19)4/h13-17,21H,6-12,20H2,1-5H3/t14-,15-,16+,17+,18-,19+/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009685
PNG
(9-METHYL-9H-PURIN-6-AMINE | 9-Methyl-9H-adenine | ...)
Show SMILES Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
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n/an/a 1.25E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes without GTP


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009685
PNG
(9-METHYL-9H-PURIN-6-AMINE | 9-Methyl-9H-adenine | ...)
Show SMILES Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
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n/an/a 1.47E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes with GTP


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430557
PNG
(CHEMBL2336928)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)NCCCC=C |r|
Show InChI InChI=1S/C24H45NO/c1-7-8-9-17-25-21-14-16-23(5)20(13-15-24(23,6)22(21)26)19(4)12-10-11-18(2)3/h7,18-22,25-26H,1,8-17H2,2-6H3/t19-,20-,21+,22+,23-,24+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes with GTP


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430554
PNG
(CHEMBL2336918)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(CCCC=C)Cc1ccccc1 |r|
Show InChI InChI=1S/C31H51NO/c1-7-8-12-22-32(23-26-16-10-9-11-17-26)28-19-21-30(5)27(18-20-31(30,6)29(28)33)25(4)15-13-14-24(2)3/h7,9-11,16-17,24-25,27-29,33H,1,8,12-15,18-23H2,2-6H3/t25-,27-,28+,29+,30-,31+/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430560
PNG
(CHEMBL2336940)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(C)C |r|
Show InChI InChI=1S/C21H41NO/c1-15(2)9-8-10-16(3)17-11-13-21(5)19(23)18(22(6)7)12-14-20(17,21)4/h15-19,23H,8-14H2,1-7H3/t16-,17-,18+,19+,20-,21+/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50144902
PNG
(3-(4-Hydroxy-phenyl)-2-methoxy-acrylic acid (3S,5R...)
Show SMILES COC(=Cc1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2cnc[nH]2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc12 |w:20.21,3.3|
Show InChI InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)/t19-,22-,23-,26-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes without GTP


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430555
PNG
(CHEMBL2336917)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(Cc1ccccc1)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H49NO/c1-25(2)13-12-14-26(3)29-19-21-33(5)31(35)30(20-22-32(29,33)4)34(23-27-15-8-6-9-16-27)24-28-17-10-7-11-18-28/h6-11,15-18,25-26,29-31,35H,12-14,19-24H2,1-5H3/t26-,29-,30+,31+,32-,33+/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50204912
PNG
((1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-6-methoxy-3,4a...)
Show SMILES COc1cc(O)c2C(=O)[C@H]3[C@@H](O)C[C@H](C)[C@H](O)[C@@]3(C)Oc2c1
Show InChI InChI=1S/C16H20O6/c1-7-4-10(18)13-14(19)12-9(17)5-8(21-3)6-11(12)22-16(13,2)15(7)20/h5-7,10,13,15,17-18,20H,4H2,1-3H3/t7-,10-,13+,15-,16-/m0/s1
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n/an/a 2.83E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase


J Nat Prod 70: 353-60 (2007)


Article DOI: 10.1021/np060505o
BindingDB Entry DOI: 10.7270/Q2930STQ
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Quinone oxidoreductase


(Mus musculus)
BDBM50204915
PNG
((1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-...)
Show SMILES C[C@H]1C[C@H](O)[C@@H]2C(=O)c3c(O)cccc3O[C@]2(C)[C@H]1O
Show InChI InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells


J Nat Prod 70: 353-60 (2007)


Article DOI: 10.1021/np060505o
BindingDB Entry DOI: 10.7270/Q2930STQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Quinone oxidoreductase


(Mus musculus)
BDBM50204913
PNG
(2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic...)
Show SMILES Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(c1)C(O)=O
Show InChI InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells


J Nat Prod 70: 353-60 (2007)


Article DOI: 10.1021/np060505o
BindingDB Entry DOI: 10.7270/Q2930STQ
More data for this
Ligand-Target Pair
Quinone oxidoreductase


(Mus musculus)
BDBM50204916
PNG
(8-hydroxy-3-methyl-9-oxo-9H-xanthene-1-carboxylic ...)
Show SMILES Cc1cc(C(O)=O)c2c(c1)oc1cccc(O)c1c2=O
Show InChI InChI=1S/C15H10O5/c1-7-5-8(15(18)19)12-11(6-7)20-10-4-2-3-9(16)13(10)14(12)17/h2-6,16H,1H3,(H,18,19)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells


J Nat Prod 70: 353-60 (2007)


Article DOI: 10.1021/np060505o
BindingDB Entry DOI: 10.7270/Q2930STQ
More data for this
Ligand-Target Pair
Quinone oxidoreductase


(Mus musculus)
BDBM50204912
PNG
((1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-6-methoxy-3,4a...)
Show SMILES COc1cc(O)c2C(=O)[C@H]3[C@@H](O)C[C@H](C)[C@H](O)[C@@]3(C)Oc2c1
Show InChI InChI=1S/C16H20O6/c1-7-4-10(18)13-14(19)12-9(17)5-8(21-3)6-11(12)22-16(13,2)15(7)20/h5-7,10,13,15,17-18,20H,4H2,1-3H3/t7-,10-,13+,15-,16-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells


J Nat Prod 70: 353-60 (2007)


Article DOI: 10.1021/np060505o
BindingDB Entry DOI: 10.7270/Q2930STQ
More data for this
Ligand-Target Pair
TYR_PHOSPHATASE_2 domain-containing protein


(Mycobacterium tuberculosis)
BDBM50192336
PNG
((2S,3S)-2-{3-[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-in...)
Show SMILES CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
Show InChI InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
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n/an/a 6.42E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis ptpb


J Med Chem 49: 4871-8 (2006)


Article DOI: 10.1021/jm060327w
BindingDB Entry DOI: 10.7270/Q2708124
More data for this
Ligand-Target Pair
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