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Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'dasgupta' 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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123504
PNG
(CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28)
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0.100n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377618
PNG
(CHEMBL254353)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]-c2cccc3cccnc23)ccc1C#N
Show InChI InChI=1S/C22H22FN7O2/c23-20-17(11-19(31)27-9-10-32-30-22(25)26)15(12-24)6-7-18(20)29-13-16-4-1-3-14-5-2-8-28-21(14)16/h1-8,29H,9-11,13H2,(H,27,31)(H4,25,26,30)
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0.380n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377625
PNG
(CHEMBL254557)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccc(Cl)cn2)ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O2/c20-12-2-4-15(28-9-12)19(22,23)10-29-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-32-30-18(25)26/h1-4,9,29H,5-7,10H2,(H,27,31)(H4,25,26,30)
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0.570n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377615
PNG
(CHEMBL254962)
Show SMILES CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(N)=N)c1F
Show InChI InChI=1S/C21H23F3N6O4S/c1-35(32,33)17-5-3-2-4-15(17)21(23,24)12-29-16-7-6-13(11-25)14(19(16)22)10-18(31)28-8-9-34-30-20(26)27/h2-7,29H,8-10,12H2,1H3,(H,28,31)(H4,26,27,30)
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0.650n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377623
PNG
(CHEMBL254759)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H5,25,26,27,29,31)
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0.660n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377611
PNG
(CHEMBL258018)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C23H21F3N6O/c1-14-16(6-8-20(28)32-14)12-30-21(33)10-17-15(11-27)5-7-18(22(17)24)31-13-23(25,26)19-4-2-3-9-29-19/h2-9,31H,10,12-13H2,1H3,(H2,28,32)(H,30,33)
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0.770n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377619
PNG
(CHEMBL402758)
Show SMILES [#6]-c1cccc(n1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-3-2-4-16(29-12)20(22,23)11-28-15-6-5-13(10-24)14(18(15)21)9-17(31)27-7-8-32-30-19(25)26/h2-6,28H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
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0.790n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377622
PNG
(CHEMBL257543)
Show SMILES NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377620
PNG
(CHEMBL254784)
Show SMILES [#6]-c1ccc(nc1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-2-5-16(28-10-12)20(22,23)11-29-15-4-3-13(9-24)14(18(15)21)8-17(31)27-6-7-32-30-19(25)26/h2-5,10,29H,6-8,11H2,1H3,(H,27,31)(H4,25,26,30)
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1.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377614
PNG
(CHEMBL401655)
Show SMILES N\C([NH-])=[NH+]\OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc[n+]2[O-])ccc1C#N
Show InChI InChI=1S/C19H20F3N7O3/c20-17-13(9-16(30)26-6-8-32-28-18(24)25)12(10-23)4-5-14(17)27-11-19(21,22)15-3-1-2-7-29(15)31/h1-5,7,27H,6,8-9,11H2,(H5,24,25,26,28,30)
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1.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377617
PNG
(CHEMBL403359)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2cccc(Cl)c2)ccc1C#N
Show InChI InChI=1S/C20H20ClF3N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
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1.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377624
PNG
(CHEMBL403310)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccc(F)c(F)c2)ccc1C#N
Show InChI InChI=1S/C20H19F5N6O2/c21-14-3-2-12(7-15(14)22)20(24,25)10-30-16-4-1-11(9-26)13(18(16)23)8-17(32)29-5-6-33-31-19(27)28/h1-4,7,30H,5-6,8,10H2,(H,29,32)(H4,27,28,31)
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1.80n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126647
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C17H20ClN3O5S/c1-12-9-13(24-7-4-8-25-21-17(19)20)11-14(10-12)26-27(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21)
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2.10n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11123
PNG
((2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phen...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H19F2N3O/c21-15-7-8-17(18(22)11-15)14-5-3-13(4-6-14)10-19(24)20(26)25-9-1-2-16(25)12-23/h3-8,11,16,19H,1-2,9-10,24H2/t16-,19-/m0/s1
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2.20 -49.4n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377607
PNG
(CHEMBL404025)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2ccccc2)ccc1C#N
Show InChI InChI=1S/C20H21F3N6O2/c21-18-15(10-17(30)27-8-9-31-29-19(25)26)13(11-24)6-7-16(18)28-12-20(22,23)14-4-2-1-3-5-14/h1-7,28H,8-10,12H2,(H,27,30)(H4,25,26,29)
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2.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377626
PNG
(CHEMBL254786)
Show SMILES [#6]-c1ccnc(c1)C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-4-5-27-16(8-12)20(22,23)11-29-15-3-2-13(10-24)14(18(15)21)9-17(31)28-6-7-32-30-19(25)26/h2-5,8,29H,6-7,9,11H2,1H3,(H,28,31)(H4,25,26,30)
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2.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11121
PNG
((2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H20FN3O/c21-17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-19(23)20(25)24-11-1-2-18(24)13-22/h3-10,18-19H,1-2,11-12,23H2/t18-,19-/m0/s1
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3.10 -48.6n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377616
PNG
(CHEMBL258198)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]C(F)(F)c2cccc(F)c2)ccc1C#N
Show InChI InChI=1S/C20H20F4N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
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3.20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149023
PNG
(3-{[1-({[(diaminomethylidene)amino]oxy}methyl)cycl...)
Show SMILES CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CONC(N)=N)CC2)c1
Show InChI InChI=1S/C22H30N4O4/c1-3-7-26(12-17-4-8-28-13-17)20(27)18-9-16(2)10-19(11-18)29-14-22(5-6-22)15-30-25-21(23)24/h4,8-11,13H,3,5-7,12,14-15H2,1-2H3,(H4,23,24,25)
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4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377608
PNG
(CHEMBL256941)
Show SMILES [#6]-c1cccc(c1)S(=O)(=O)[#7]-c1ccc(-[#6])n(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1=O
Show InChI InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
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4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50149023
PNG
(3-{[1-({[(diaminomethylidene)amino]oxy}methyl)cycl...)
Show SMILES CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CONC(N)=N)CC2)c1
Show InChI InChI=1S/C22H30N4O4/c1-3-7-26(12-17-4-8-28-13-17)20(27)18-9-16(2)10-19(11-18)29-14-22(5-6-22)15-30-25-21(23)24/h4,8-11,13H,3,5-7,12,14-15H2,1-2H3,(H4,23,24,25)
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4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126640
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C23H25N3O7S2/c1-17-14-18(31-12-7-13-32-26-23(24)25)16-19(15-17)33-35(29,30)22-11-6-5-10-21(22)34(27,28)20-8-3-2-4-9-20/h2-6,8-11,14-16H,7,12-13H2,1H3,(H4,24,25,26)
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4.80n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11122
PNG
((2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1F)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H20FN3O/c21-18-6-2-1-5-17(18)15-9-7-14(8-10-15)12-19(23)20(25)24-11-3-4-16(24)13-22/h1-2,5-10,16,19H,3-4,11-12,23H2/t16-,19-/m0/s1
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5.30 -47.2n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126634
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C20H22N4O5S/c1-14-11-16(27-9-4-10-28-24-20(21)22)13-17(12-14)29-30(25,26)18-7-2-5-15-6-3-8-23-19(15)18/h2-3,5-8,11-13H,4,9-10H2,1H3,(H4,21,22,24)
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6.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126642
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C18H23N3O6S/c1-13-10-14(25-8-5-9-26-21-18(19)20)12-15(11-13)27-28(22,23)17-7-4-3-6-16(17)24-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
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6.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126652
PNG
(2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-...)
Show SMILES Cc1cc(OCC2(CONC(N)=N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
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7.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377613
PNG
(CHEMBL258225)
Show SMILES CN(OCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N)C(N)=N
Show InChI InChI=1S/C20H22F3N7O2/c1-30(19(25)26)32-9-8-28-17(31)10-14-13(11-24)5-6-15(18(14)21)29-12-20(22,23)16-4-2-3-7-27-16/h2-7,29H,8-10,12H2,1H3,(H3,25,26)(H,28,31)
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9n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126650
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C18H20N4O5S/c1-13-9-15(25-7-4-8-26-22-18(20)21)11-16(10-13)27-28(23,24)17-6-3-2-5-14(17)12-19/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,20,21,22)
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9.90n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377621
PNG
(CHEMBL254785)
Show SMILES [#6]-c1cccnc1C(F)(F)[#6]-[#7]-c1ccc(C#N)c(-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7])c1F
Show InChI InChI=1S/C20H22F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
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10n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377612
PNG
(CHEMBL255916)
Show SMILES Nc1ccc(CNC(=O)Cc2c(F)c(NCC(F)(F)c3ccccn3)ccc2C#N)cn1
Show InChI InChI=1S/C22H19F3N6O/c23-21-16(9-20(32)30-12-14-4-7-19(27)29-11-14)15(10-26)5-6-17(21)31-13-22(24,25)18-3-1-2-8-28-18/h1-8,11,31H,9,12-13H2,(H2,27,29)(H,30,32)
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11n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126635
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)ethoxy]-5...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C18H23N3O7S2/c1-13-10-14(26-8-5-9-27-21-18(19)20)12-15(11-13)28-30(24,25)17-7-4-3-6-16(17)29(2,22)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
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12n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11118
PNG
((2S)-1-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1
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13 -45.0n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126651
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2cccc3cnccc23)c1
Show InChI InChI=1S/C20H22N4O5S/c1-14-10-16(27-8-3-9-28-24-20(21)22)12-17(11-14)29-30(25,26)19-5-2-4-15-13-23-7-6-18(15)19/h2,4-7,10-13H,3,8-9H2,1H3,(H4,21,22,24)
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13n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377609
PNG
(CHEMBL256091)
Show SMILES Nc1noc2cc(CNC(=O)Cc3c(F)c(NCC(F)(F)c4ccccn4)ccc3C#N)ccc12
Show InChI InChI=1S/C24H19F3N6O2/c25-22-17(10-21(34)31-12-14-4-6-16-19(9-14)35-33-23(16)29)15(11-28)5-7-18(22)32-13-24(26,27)20-3-1-2-8-30-20/h1-9,32H,10,12-13H2,(H2,29,33)(H,31,34)
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19n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11119
PNG
((2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]p...)
Show SMILES Cc1ccc(cc1)-c1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C21H23N3O/c1-15-4-8-17(9-5-15)18-10-6-16(7-11-18)13-20(23)21(25)24-12-2-3-19(24)14-22/h4-11,19-20H,2-3,12-13,23H2,1H3/t19-,20-/m0/s1
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20 -43.9n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11120
PNG
((2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phe...)
Show SMILES COc1ccc(cc1OC)-c1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C22H25N3O3/c1-27-20-10-9-17(13-21(20)28-2)16-7-5-15(6-8-16)12-19(24)22(26)25-11-3-4-18(25)14-23/h5-10,13,18-19H,3-4,11-12,24H2,1-2H3/t18-,19-/m0/s1
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26 -43.3n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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27 -43.2n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126645
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES CCc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C19H25N3O7S2/c1-3-14-11-15(27-9-6-10-28-22-19(20)21)13-16(12-14)29-31(25,26)18-8-5-4-7-17(18)30(2,23)24/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H4,20,21,22)
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30n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126641
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2cccc3CCCNc23)c1
Show InChI InChI=1S/C20H26N4O5S/c1-14-11-16(27-9-4-10-28-24-20(21)22)13-17(12-14)29-30(25,26)18-7-2-5-15-6-3-8-23-19(15)18/h2,5,7,11-13,23H,3-4,6,8-10H2,1H3,(H4,21,22,24)
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31n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126654
PNG
(3-({2-[({[(Z)-amino(imino)methyl]amino}oxy)methyl]...)
Show SMILES Cc1cc(OCC(=C)CONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C19H23N3O7S2/c1-13-8-15(27-11-14(2)12-28-22-19(20)21)10-16(9-13)29-31(25,26)18-7-5-4-6-17(18)30(3,23)24/h4-10H,2,11-12H2,1,3H3,(H4,20,21,22)
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32n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50377610
PNG
(CHEMBL250551)
Show SMILES Fc1cccnc1CNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Show InChI InChI=1S/C22H17F4N5O/c23-16-4-3-9-28-18(16)12-30-20(32)10-15-14(11-27)6-7-17(21(15)24)31-13-22(25,26)19-5-1-2-8-29-19/h1-9,31H,10,12-13H2,(H,30,32)
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33n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11116
PNG
((2S)-1-[(2S)-2-amino-3-(4-iodophenyl)propanoyl]pyr...)
Show SMILES N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C14H16IN3O/c15-11-5-3-10(4-6-11)8-13(17)14(19)18-7-1-2-12(18)9-16/h3-6,12-13H,1-2,7-8,17H2/t12-,13-/m0/s1
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34 -42.6n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126636
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES COc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C18H23N3O8S2/c1-26-13-10-14(27-8-5-9-28-21-18(19)20)12-15(11-13)29-31(24,25)17-7-4-3-6-16(17)30(2,22)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
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35n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11124
PNG
((2S)-1-[(2S)-2-amino-3-[4-(furan-2-yl)phenyl]propa...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccco1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H19N3O2/c19-12-15-3-1-9-21(15)18(22)16(20)11-13-5-7-14(8-6-13)17-4-2-10-23-17/h2,4-8,10,15-16H,1,3,9,11,20H2/t15-,16-/m0/s1
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36 -42.5n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126644
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(Cl)cc(OCCCONC(N)=N)c1
Show InChI InChI=1S/C17H20ClN3O7S2/c1-29(22,23)15-5-2-3-6-16(15)30(24,25)28-14-10-12(18)9-13(11-14)26-7-4-8-27-21-17(19)20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21)
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39n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50223072
PNG
(CHEMBL401842 | N-[2-(carbamimidamidooxy)ethyl]-2-{...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(Cl)ccc(-[#7]-[#6]C(F)(F)c2ccccc2)c1F
Show InChI InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
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47n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126638
PNG
(3-({1-[({[(Z)-amino(imino)methyl]amino}oxy)methyl]...)
Show SMILES CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1cc(F)cc(OCC2(CONC(N)=N)CC2)c1
Show InChI InChI=1S/C19H22FN3O7S2/c1-31(24,25)16-4-2-3-5-17(16)32(26,27)30-15-9-13(20)8-14(10-15)28-11-19(6-7-19)12-29-23-18(21)22/h2-5,8-10H,6-7,11-12H2,1H3,(H4,21,22,23)
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49n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11115
PNG
((2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2/t12-,13-/m0/s1
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63 -41.1n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126648
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)propoxy]-...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2N)c1
Show InChI InChI=1S/C17H22N4O5S/c1-12-9-13(24-7-4-8-25-21-17(19)20)11-14(10-12)26-27(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8,18H2,1H3,(H4,19,20,21)
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87n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin


Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11136
PNG
((2S)-2-amino-3-[4-(2,4-difluorophenyl)phenyl]-1-(1...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1F)C(=O)N1CCSC1 |r|
Show InChI InChI=1S/C18H18F2N2OS/c19-14-5-6-15(16(20)10-14)13-3-1-12(2-4-13)9-17(21)18(23)22-7-8-24-11-22/h1-6,10,17H,7-9,11,21H2/t17-/m0/s1
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96 -40.1n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
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