Found 1331 hits with Last Name = 'crysler' and Initial = 'c' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Prothrombin
(Homo sapiens (Human)) | BDBM50123504
(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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377618
(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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377625
(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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377615
(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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377623
(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) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223074
(CHEMBL250466 | N-((6-amino-2-methylpyridin-3-yl)me...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F Show InChI InChI=1S/C22H20Cl2F3N5O/c1-12-13(2-7-19(28)32-12)9-30-20(33)8-15-16(24)4-5-17(21(15)25)31-11-22(26,27)18-6-3-14(23)10-29-18/h2-7,10,31H,8-9,11H2,1H3,(H2,28,32)(H,30,33) | PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
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| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377611
(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) | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377619
(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) | PDB
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antibodypedia
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| CHEMBL
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| Article
PubMed
| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223067
(CHEMBL250651 | N-(6-amino-2-methyl-pyridin-3-ylmet...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c1F Show InChI InChI=1S/C22H20Cl2F3N5O2/c1-12-13(2-7-19(28)31-12)9-29-20(33)8-15-16(24)4-5-17(21(15)25)30-11-22(26,27)18-6-3-14(23)10-32(18)34/h2-7,10,30H,8-9,11H2,1H3,(H2,28,31)(H,29,33) | PDB
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antibodypedia
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377620
(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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377622
(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) | PDB
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PC cid
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| PDB
Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50377614
(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) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50312651
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)Show SMILES [#6]-c1cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c(=O)n1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26) | PDB
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| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human alpha-thrombin |
J Med Chem 53: 1843-56 (2010)
Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50231280
(1-(3-cyano-4-fluorophenyl)-6-[4-(3-dimethylaminome...)Show SMILES CN(C)Cc1[nH]ncc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O Show InChI InChI=1S/C27H22F2N8O2/c1-36(2)12-21-19(11-32-33-21)13-3-5-15(20(28)9-13)16-6-7-17-24(27(31)38)34-37(25(17)23(16)29)14-4-8-22-18(10-14)26(30)35-39-22/h3-11H,12H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM12676
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37) | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
MCE
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| MMDB
PDB
Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor X
(Homo sapiens (Human)) | BDBM12676
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37) | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
MCE
MMDB
PC cid
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PDB
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Similars
| MMDB
PDB
Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50377617
(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) | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50312653
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-n1c(Cl)cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c1=O Show InChI InChI=1S/C17H20ClF2N7O3/c18-12-8-24-14(25-10-17(19,20)11-4-2-1-3-5-11)15(29)27(12)9-13(28)23-6-7-30-26-16(21)22/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,25)(H4,21,22,26) | PDB
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human alpha-thrombin |
J Med Chem 53: 1843-56 (2010)
Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377624
(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) | PDB
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| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223066
(CHEMBL250650 | N-[2-({[amino(imino)methyl]amino}ox...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(Cl)ccc(-[#7]-[#6]C(F)(F)c2ccc(Cl)cn2)c1F Show InChI InChI=1S/C18H19Cl2F3N6O2/c19-10-1-4-14(27-8-10)18(22,23)9-28-13-3-2-12(20)11(16(13)21)7-15(30)26-5-6-31-29-17(24)25/h1-4,8,28H,5-7,9H2,(H,26,30)(H4,24,25,29) | PDB
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| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50126647
(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) | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 2.20 | -49.4 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50312652
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-n1c(cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c1=O)C#N Show InChI InChI=1S/C18H20F2N8O3/c19-18(20,12-4-2-1-3-5-12)11-26-15-16(30)28(13(8-21)9-25-15)10-14(29)24-6-7-31-27-17(22)23/h1-5,9H,6-7,10-11H2,(H,24,29)(H,25,26)(H4,22,23,27) | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human alpha-thrombin |
J Med Chem 53: 1843-56 (2010)
Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377607
(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) | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223081
(CHEMBL250273 | 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)c2cccc3cccnc23)c1F Show InChI InChI=1S/C22H22ClF3N6O2/c23-16-6-7-17(19(24)14(16)11-18(33)29-9-10-34-32-21(27)28)31-12-22(25,26)15-5-1-3-13-4-2-8-30-20(13)15/h1-8,31H,9-12H2,(H,29,33)(H4,27,28,32) | PDB
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| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223071
(CHEMBL399868 | N-((6-amino-2-methylpyridin-3-yl)me...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F Show InChI InChI=1S/C27H23ClF4N4O/c1-15-16(6-11-24(33)36-15)13-34-25(37)12-19-21(28)8-10-23(26(19)30)35-14-27(31,32)20-7-9-22(29)18-5-3-2-4-17(18)20/h2-11,35H,12-14H2,1H3,(H2,33,36)(H,34,37) | PDB
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377626
(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) | PDB
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| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50231282
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(3-dimethyla...)Show SMILES CN(C)Cc1cnccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O Show InChI InChI=1S/C29H23F2N7O2/c1-37(2)14-16-13-34-10-9-18(16)15-3-5-19(23(30)11-15)20-6-7-21-26(29(33)39)35-38(27(21)25(20)31)17-4-8-24-22(12-17)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223069
(CHEMBL250461 | 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)c2ccc(F)c3ccccc23)c1F Show InChI InChI=1S/C23H22ClF4N5O2/c24-17-6-8-19(21(26)15(17)11-20(34)31-9-10-35-33-22(29)30)32-12-23(27,28)16-5-7-18(25)14-4-2-1-3-13(14)16/h1-8,32H,9-12H2,(H,31,34)(H4,29,30,33) | PDB
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| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11121
((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 | PDB
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| 3.10 | -48.6 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377616
(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) | PDB
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223078
(CHEMBL250465 | N-((6-amino-2,4-dimethylpyridin-3-y...)Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F Show InChI InChI=1S/C24H24ClF3N4O/c1-14-10-21(29)32-15(2)18(14)12-30-22(33)11-17-19(25)8-9-20(23(17)26)31-13-24(27,28)16-6-4-3-5-7-16/h3-10,31H,11-13H2,1-2H3,(H2,29,32)(H,30,33) | PDB
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| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50149023
(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) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
3-Dimensional Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against thrombin |
Bioorg Med Chem Lett 14: 3727-31 (2004)
Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50149022
(CHEMBL421081 | Oxyguanidine derivative)Show SMILES Cc1cc(OCC2(CONC(N)=N)CC2)cc(c1)C(=O)N(CC1CC1)Cc1ccoc1 Show InChI InChI=1S/C23H30N4O4/c1-16-8-19(21(28)27(11-17-2-3-17)12-18-4-7-29-13-18)10-20(9-16)30-14-23(5-6-23)15-31-26-22(24)25/h4,7-10,13,17H,2-3,5-6,11-12,14-15H2,1H3,(H4,24,25,26) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
3-Dimensional Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against thrombin |
Bioorg Med Chem Lett 14: 3727-31 (2004)
Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50149023
(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) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50149023
(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) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377608
(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) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50231275
(1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-flu...)Show SMILES CN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O Show InChI InChI=1S/C27H19F2N7O2/c1-35(14-8-10-32-11-9-14)15-2-4-17(21(28)13-15)18-5-6-19-24(27(31)37)33-36(25(19)23(18)29)16-3-7-22-20(12-16)26(30)34-38-22/h2-13H,1H3,(H2,30,34)(H2,31,37) | PDB
MMDB
Reactome pathway
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PubMed
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50231284
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethyla...)Show SMILES CN(C)Cc1ncccc1-c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O Show InChI InChI=1S/C29H23F2N7O2/c1-37(2)14-23-17(4-3-11-34-23)15-5-7-18(22(30)12-15)19-8-9-20-26(29(33)39)35-38(27(20)25(19)31)16-6-10-24-21(13-16)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39) | PDB
MMDB
Reactome pathway
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| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50223065
(CHEMBL250460 | 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)c2cccc3cnccc23)c1F Show InChI InChI=1S/C22H22ClF3N6O2/c23-17-4-5-18(20(24)15(17)10-19(33)30-8-9-34-32-21(27)28)31-12-22(25,26)16-3-1-2-13-11-29-7-6-14(13)16/h1-7,11,31H,8-10,12H2,(H,30,33)(H4,27,28,32) | PDB
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| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin after 15 mins by standard chromogenic assay |
Bioorg Med Chem Lett 17: 6266-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.013
BindingDB Entry DOI: 10.7270/Q29G5MH9 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50126640
(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) | PDB
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| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50231271
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(2-dimethyl...)Show SMILES CN(C)CCN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O Show InChI InChI=1S/C30H26F2N8O2/c1-38(2)13-14-39(17-9-11-35-12-10-17)18-3-5-20(24(31)16-18)21-6-7-22-27(30(34)41)36-40(28(22)26(21)32)19-4-8-25-23(15-19)29(33)37-42-25/h3-12,15-16H,13-14H2,1-2H3,(H2,33,37)(H2,34,41) | PDB
MMDB
Reactome pathway
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| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50231279
(1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(3-dimethyl...)Show SMILES CN(C)CCCN(c1ccncc1)c1ccc(c(F)c1)-c1ccc2c(nn(-c3ccc4onc(N)c4c3)c2c1F)C(N)=O Show InChI InChI=1S/C31H28F2N8O2/c1-39(2)14-3-15-40(18-10-12-36-13-11-18)19-4-6-21(25(32)17-19)22-7-8-23-28(31(35)42)37-41(29(23)27(22)33)20-5-9-26-24(16-20)30(34)38-43-26/h4-13,16-17H,3,14-15H2,1-2H3,(H2,34,38)(H2,35,42) | PDB
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| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11122
((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 | PDB
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| 5.30 | -47.2 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50149020
(CHEMBL122696 | Oxyguanidine derivative)Show SMILES CCSCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1 Show InChI InChI=1S/C21H30N4O4S/c1-3-30-10-6-25(14-17-5-9-27-15-17)20(26)18-11-16(2)12-19(13-18)28-7-4-8-29-24-21(22)23/h5,9,11-13,15H,3-4,6-8,10,14H2,1-2H3,(H4,22,23,24) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
3-Dimensional Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against thrombin |
Bioorg Med Chem Lett 14: 3727-31 (2004)
Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50149015
(CHEMBL122144 | Oxyguanidine derivative)Show SMILES CCN(C1CCCCC1)C(=O)c1cc(C)cc(OCCCONC(N)=N)c1 Show InChI InChI=1S/C20H32N4O3/c1-3-24(17-8-5-4-6-9-17)19(25)16-12-15(2)13-18(14-16)26-10-7-11-27-23-20(21)22/h12-14,17H,3-11H2,1-2H3,(H4,21,22,23) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
3-Dimensional Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against thrombin |
Bioorg Med Chem Lett 14: 3727-31 (2004)
Article DOI: 10.1016/j.bmcl.2004.05.002
BindingDB Entry DOI: 10.7270/Q2D79C0Q |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50231283
(1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-flu...)Show SMILES NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(ccc12)-c1ccc(cc1F)N1CCCCC1=O Show InChI InChI=1S/C26H20F2N6O3/c27-19-12-13(33-10-2-1-3-21(33)35)4-6-15(19)16-7-8-17-23(26(30)36)31-34(24(17)22(16)28)14-5-9-20-18(11-14)25(29)32-37-20/h4-9,11-12H,1-3,10H2,(H2,29,32)(H2,30,36) | PDB
MMDB
Reactome pathway
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| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human factor 10a |
J Med Chem 51: 282-97 (2008)
Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50126642
(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) | PDB
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| 6.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50126634
(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) | PDB
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| 6.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50312663
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)Show SMILES [#6]-c1cnc(-[#7]-[#6]-[#6](-c2ccccc2)-c2ccccc2)c(=O)n1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C24H29N7O3/c1-17-14-28-22(23(33)31(17)16-21(32)27-12-13-34-30-24(25)26)29-15-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20H,12-13,15-16H2,1H3,(H,27,32)(H,28,29)(H4,25,26,30) | PDB
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| 6.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human alpha-thrombin |
J Med Chem 53: 1843-56 (2010)
Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9 |
More data for this
Ligand-Target Pair | |
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