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PubMed code 10636250

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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))		BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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 4.60n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070599
PNG
(2-Chloro-benzenesulfonic acid 3-(4-guanidino-butox...)
Show SMILES Cc1cc(OCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H22ClN3O4S/c1-13-10-14(25-9-5-4-8-22-18(20)21)12-15(11-13)26-27(23,24)17-7-3-2-6-16(17)19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H4,20,21,22)
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 13n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50084086
PNG
(2-Chloro-benzenesulfonic acid 3-(5-carbamimidoyl-p...)
Show SMILES Cc1cc(OCCCCCC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C19H23ClN2O4S/c1-14-11-15(25-10-6-2-3-9-19(21)22)13-16(12-14)26-27(23,24)18-8-5-4-7-17(18)20/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H3,21,22)
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 69n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50084087
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2cccc(c2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-9-17(27-13-15-5-4-6-16(11-15)21(23)24)12-18(10-14)28-29(25,26)20-8-3-2-7-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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 99n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50084090
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2ccc(cc2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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 110n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50084091
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-p...)
Show SMILES Cc1cc(OCCCC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C17H19ClN2O4S/c1-12-9-13(23-8-4-7-17(19)20)11-14(10-12)24-25(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)
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 460n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50084089
PNG
(2-Chloro-benzenesulfonic acid 3-[1-(1-imino-ethyl)...)
Show SMILES CC(=N)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
Show InChI InChI=1S/C21H25ClN2O4S/c1-15-11-18(27-14-17-7-9-24(10-8-17)16(2)23)13-19(12-15)28-29(25,26)21-6-4-3-5-20(21)22/h3-6,11-13,17,23H,7-10,14H2,1-2H3
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 1.30E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50084087
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2cccc(c2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-9-17(27-13-15-5-4-6-16(11-15)21(23)24)12-18(10-14)28-29(25,26)20-8-3-2-7-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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 1.50E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Trypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50084088
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-c...)
Show SMILES Cc1cc(OC[C@H]2CC[C@@H](CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1 |wU:9.12,wD:6.5,(5.39,4.62,;5.39,3.08,;6.72,2.31,;6.72,.77,;8.05,,;9.41,.77,;10.74,,;10.72,-1.55,;12.05,-2.32,;13.38,-1.57,;13.41,-.02,;12.07,.76,;14.71,-2.34,;16.07,-1.57,;14.71,-3.88,;5.39,.02,;4.08,.79,;2.72,,;1.39,.77,;2.16,2.1,;.05,1.54,;.05,-.01,;.05,-1.57,;-1.28,-2.34,;-2.61,-1.57,;-2.61,-.01,;-1.28,.76,;-1.3,2.31,;4.08,2.31,)|
Show InChI InChI=1S/C21H25ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-5,10-12,15-16H,6-9,13H2,1H3,(H3,23,24)/t15-,16-
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 2.10E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Thrombin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50084086
PNG
(2-Chloro-benzenesulfonic acid 3-(5-carbamimidoyl-p...)
Show SMILES Cc1cc(OCCCCCC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C19H23ClN2O4S/c1-14-11-15(25-10-6-2-3-9-19(21)22)13-16(12-14)26-27(23,24)18-8-5-4-7-17(18)20/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H3,21,22)
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 2.40E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50084090
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2ccc(cc2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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 2.70E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Trypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50084087
PNG
(2-Chloro-benzenesulfonic acid 3-(3-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2cccc(c2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-9-17(27-13-15-5-4-6-16(11-15)21(23)24)12-18(10-14)28-29(25,26)20-8-3-2-7-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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 2.70E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Coagulation factor X

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50084088
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-c...)
Show SMILES Cc1cc(OC[C@H]2CC[C@@H](CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1 |wU:9.12,wD:6.5,(5.39,4.62,;5.39,3.08,;6.72,2.31,;6.72,.77,;8.05,,;9.41,.77,;10.74,,;10.72,-1.55,;12.05,-2.32,;13.38,-1.57,;13.41,-.02,;12.07,.76,;14.71,-2.34,;16.07,-1.57,;14.71,-3.88,;5.39,.02,;4.08,.79,;2.72,,;1.39,.77,;2.16,2.1,;.05,1.54,;.05,-.01,;.05,-1.57,;-1.28,-2.34,;-2.61,-1.57,;-2.61,-.01,;-1.28,.76,;-1.3,2.31,;4.08,2.31,)|
Show InChI InChI=1S/C21H25ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-5,10-12,15-16H,6-9,13H2,1H3,(H3,23,24)/t15-,16-
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 2.90E+3n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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>1.50E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Trypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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>1.50E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50070597
PNG
(2-Chloro-benzenesulfonic acid 3-(1-carbamimidoyl-p...)
Show SMILES Cc1cc(OCC2CCN(CC2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
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>1.50E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Coagulation factor X

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50084090
PNG
(2-Chloro-benzenesulfonic acid 3-(4-carbamimidoyl-b...)
Show SMILES Cc1cc(OCc2ccc(cc2)C(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
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 1.70E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Coagulation factor X

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50070599
PNG
(2-Chloro-benzenesulfonic acid 3-(4-guanidino-butox...)
Show SMILES Cc1cc(OCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H22ClN3O4S/c1-13-10-14(25-9-5-4-8-22-18(20)21)12-15(11-13)26-27(23,24)17-7-3-2-6-16(17)19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H4,20,21,22)
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 4.20E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Trypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50070599
PNG
(2-Chloro-benzenesulfonic acid 3-(4-guanidino-butox...)
Show SMILES Cc1cc(OCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H22ClN3O4S/c1-13-10-14(25-9-5-4-8-22-18(20)21)12-15(11-13)26-27(23,24)17-7-3-2-6-16(17)19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H4,20,21,22)
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>4.90E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50070599
PNG
(2-Chloro-benzenesulfonic acid 3-(4-guanidino-butox...)
Show SMILES Cc1cc(OCCCCNC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C18H22ClN3O4S/c1-13-10-14(25-9-5-4-8-22-18(20)21)12-15(11-13)26-27(23,24)17-7-3-2-6-16(17)19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H4,20,21,22)
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 1.10E+5n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Coagulation factor X

Bioorg Med Chem Lett 10: 83-5 (2000)


BindingDB Entry DOI: 10.7270/Q2BR8RDT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%