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Compile Data Set for Download or QSAR

Found 2258 hits with Last Name = 'yoo' and Initial = 'j'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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 0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against human thrombin

Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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 0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin

Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071729
PNG
(CHEMBL313826 | Naphthalene-2-sulfonic acid [(S)-1-...)
Show SMILES NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C25H29N3O3S/c26-18-20-10-8-19(9-11-20)16-24(25(29)28-14-4-1-5-15-28)27-32(30,31)23-13-12-21-6-2-3-7-22(21)17-23/h2-3,6-13,17,24,27H,1,4-5,14-16,18,26H2/t24-/m0/s1
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 3.10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071723
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2CCCCCc2c1
Show InChI InChI=1S/C27H37N3O3S/c1-30(24-9-5-6-10-24)27(31)26(17-20-11-13-21(19-28)14-12-20)29-34(32,33)25-16-15-22-7-3-2-4-8-23(22)18-25/h11-16,18,24,26,29H,2-10,17,19,28H2,1H3/t26-/m0/s1
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 3.30n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50069292
PNG
(CHEMBL156082 | N-ethyl-N-cyclopentyl-3-(4-hydrazon...)
Show SMILES CCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:20.22|
Show InChI InChI=1S/C27H33N5O3S/c1-2-32(23-9-5-6-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-3-4-8-22(20)18-24/h3-4,7-8,11-16,18,23,25,31H,2,5-6,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin

Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22741
PNG
(1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione | ...)
Show SMILES Cc1ccc(cc1C)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
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 4.10 -47.9n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22733
PNG
(1,2-bis(4-bromophenyl)ethane-1,2-dione | Benzil-ba...)
Show SMILES Brc1ccc(cc1)C(=O)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
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 4.10n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496304
PNG
(CHEMBL3125712)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C18H23N5O2/c1-3-4-5-6-7-12-21-17(19-2)13-18(22-12)23(9-20-13)14-10-8-11(10)15(24)16(14)25/h9-11,14-16,24-25H,3-5,8H2,1-2H3,(H,19,21,22)/t10-,11+,14+,15+,16-/m0/s1
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 4.90n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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 5.60n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071725
PNG
((S)-3-(4-Aminomethyl-phenyl)-2-(anthracene-2-sulfo...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1
Show InChI InChI=1S/C30H33N3O3S/c1-33(27-8-4-5-9-27)30(34)29(16-21-10-12-22(20-31)13-11-21)32-37(35,36)28-15-14-25-17-23-6-2-3-7-24(23)18-26(25)19-28/h2-3,6-7,10-15,17-19,27,29,32H,4-5,8-9,16,20,31H2,1H3/t29-/m0/s1
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 5.70n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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 6.10n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071722
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-2-(6-me...)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C27H33N3O4S/c1-30(23-5-3-4-6-23)27(31)26(15-19-7-9-20(18-28)10-8-19)29-35(32,33)25-14-12-21-16-24(34-2)13-11-22(21)17-25/h7-14,16-17,23,26,29H,3-6,15,18,28H2,1-2H3/t26-/m0/s1
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 6.60n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496310
PNG
(CHEMBL3125713)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C19H25N5O2/c1-3-5-6-7-8-13-22-18(20-4-2)14-19(23-13)24(10-21-14)15-11-9-12(11)16(25)17(15)26/h10-12,15-17,25-26H,3-6,9H2,1-2H3,(H,20,22,23)/t11-,12+,15+,16+,17-/m0/s1
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 6.70n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070783
PNG
((S)-3-(4-Carbamimidoyl-phenyl)-N-cyclopentyl-N-met...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H30N4O3S/c1-30(22-8-4-5-9-22)26(31)24(16-18-10-12-20(13-11-18)25(27)28)29-34(32,33)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,29H,4-5,8-9,16H2,1H3,(H3,27,28)/t24-/m0/s1
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 6.80n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496311
PNG
(CHEMBL3125718)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C24H26ClN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1
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 7.80n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22748
PNG
(1-(4-methyl-3-nitrophenyl)-2-phenylethane-1,2-dion...)
Show SMILES Cc1ccc(cc1[N+]([O-])=O)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3
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 7.90 -46.2n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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 8n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496307
PNG
(CHEMBL3125717)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Br)c3)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C24H26BrN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1
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 8.60n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22747
PNG
(1,2-bis(4-bromo-3-nitrophenyl)ethane-1,2-dione | B...)
Show SMILES [O-][N+](=O)c1cc(ccc1Br)C(=O)C(=O)c1ccc(Br)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H6Br2N2O6/c15-9-3-1-7(5-11(9)17(21)22)13(19)14(20)8-2-4-10(16)12(6-8)18(23)24/h1-6H
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 8.70n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22745
PNG
(1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1...)
Show SMILES COc1ccc(cc1OC)C(=O)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
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 8.90 -46.0n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496308
PNG
(CHEMBL3125714)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C20H25N5O2/c1-2-3-4-5-6-14-23-19(22-11-7-8-11)15-20(24-14)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h10-13,16-18,26-27H,2-4,7-9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1
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 9.20n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
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 9.5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069055
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C25H35N3O3S/c1-3-6-19-13-15-23(16-14-19)32(30,31)27-24(17-20-9-11-21(18-26)12-10-20)25(29)28(2)22-7-4-5-8-22/h9-16,22,24,27H,3-8,17-18,26H2,1-2H3/t24-/m0/s1
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 9.60n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071726
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2CCCCc2c1
Show InChI InChI=1S/C26H35N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h10-15,17,23,25,28H,2-9,16,18,27H2,1H3/t25-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22742
PNG
(1-(4-methoxyphenyl)-2-phenylethane-1,2-dione | Ben...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3
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 10.3 -45.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071724
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-2-(5-di...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C28H36N4O3S/c1-31(2)26-12-6-11-24-23(26)10-7-13-27(24)36(34,35)30-25(18-20-14-16-21(19-29)17-15-20)28(33)32(3)22-8-4-5-9-22/h6-7,10-17,22,25,30H,4-5,8-9,18-19,29H2,1-3H3/t25-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50496311
PNG
(CHEMBL3125718)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C24H26ClN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22748
PNG
(1-(4-methyl-3-nitrophenyl)-2-phenylethane-1,2-dion...)
Show SMILES Cc1ccc(cc1[N+]([O-])=O)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3
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 11.9n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496305
PNG
(CHEMBL3125716)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C24H26IN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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 14.7 -44.7n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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 14.7n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA

J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22746
PNG
(1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione...)
Show SMILES BrCc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11BrO2/c16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12/h1-9H,10H2
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 15n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496306
PNG
(CHEMBL3125711)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C17H21N5O2/c1-2-3-4-5-6-11-20-16(18)12-17(21-11)22(8-19-12)13-9-7-10(9)14(23)15(13)24/h8-10,13-15,23-24H,2-4,7H2,1H3,(H2,18,20,21)/t9-,10+,13+,14+,15-/m0/s1
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 16n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50496309
PNG
(CHEMBL3125719)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(F)c3)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C24H26FN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1
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 16n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22738
PNG
(1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-di...)
Show SMILES Cc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClO2/c1-10-2-4-11(5-3-10)14(17)15(18)12-6-8-13(16)9-7-12/h2-9H,1H3
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 16.2n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22734
PNG
(1,2-bis(3,5-difluorophenyl)ethane-1,2-dione | Benz...)
Show SMILES Fc1cc(F)cc(c1)C(=O)C(=O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C14H6F4O2/c15-9-1-7(2-10(16)5-9)13(19)14(20)8-3-11(17)6-12(18)4-8/h1-6H
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 17.5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069053
PNG
((S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-N-methy...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N3O3S/c1-29(23-8-4-5-9-23)26(30)25(16-19-10-12-20(18-27)13-11-19)28-33(31,32)24-15-14-21-6-2-3-7-22(21)17-24/h2-3,6-7,10-15,17,23,25,28H,4-5,8-9,16,18,27H2,1H3/t25-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22737
PNG
(1-(4-chlorophenyl)-2-phenylethane-1,2-dione | Benz...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
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 18.2 -44.2n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071721
PNG
((S)-3-(4-Aminomethyl-phenyl)-2-(4-cyclohexyl-benze...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C28H39N3O3S/c1-31(25-9-5-6-10-25)28(32)27(19-21-11-13-22(20-29)14-12-21)30-35(33,34)26-17-15-24(16-18-26)23-7-3-2-4-8-23/h11-18,23,25,27,30H,2-10,19-20,29H2,1H3/t27-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22746
PNG
(1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione...)
Show SMILES BrCc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11BrO2/c16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12/h1-9H,10H2
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 21.3 -43.8n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
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 21.7n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22738
PNG
(1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-di...)
Show SMILES Cc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClO2/c1-10-2-4-11(5-3-10)14(17)15(18)12-6-8-13(16)9-7-12/h2-9H,1H3
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 22.8 -43.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22734
PNG
(1,2-bis(3,5-difluorophenyl)ethane-1,2-dione | Benz...)
Show SMILES Fc1cc(F)cc(c1)C(=O)C(=O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C14H6F4O2/c15-9-1-7(2-10(16)5-9)13(19)14(20)8-3-11(17)6-12(18)4-8/h1-6H
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 23.4 -43.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Oryctolagus cuniculus (rabbit))		BDBM22737
PNG
(1-(4-chlorophenyl)-2-phenylethane-1,2-dione | Benz...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
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 23.9n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50496305
PNG
(CHEMBL3125716)
Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)C#CCCCC |r|
Show InChI InChI=1S/C24H26IN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1
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 26n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis

J Med Chem 57: 1344-54 (2014)


Article DOI: 10.1021/jm4015313
BindingDB Entry DOI: 10.7270/Q26976JW
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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 30n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA

J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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 30n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA

J Med Chem 48: 5543-50 (2005)


Article DOI: 10.1021/jm0504196
BindingDB Entry DOI: 10.7270/Q2FB52G3
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
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PubMed
 30.6 -42.9n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))		BDBM22739
PNG
(1-(4-methylphenyl)-2-phenylethane-1,2-dione | Benz...)
Show SMILES Cc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3
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 33.3 -42.7n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...

J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
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