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8 similar compounds to monomer 50069922

Wt: 460.3
BDBM50451005
Wt: 468.7
BDBM50288620
Wt: 496.7
BDBM50288632
Wt: 495.4
BDBM50069938
Wt: 460.3
BDBM50288406
Wt: 432.3
BDBM50288414
Wt: 430.3
BDBM50341488
Wt: 460.3
BDBM50369433

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 50451005,50288620,50288632,50069938,50288406,50288414,50341488,50369433   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
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0.0400n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50369433
PNG
(CHEMBL1202108)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17-,18?/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0410n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50369433
PNG
(CHEMBL1202108)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17-,18?/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity towards thrombin obtained from human purified enzymes.


J Med Chem 42: 2752-9 (1999)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288414
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288620
PNG
(Boropeptide | CHEMBL3038261)
Show SMILES Cl.CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5.ClH/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23;/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28);1H/t17-,18+,19+;/m1./s1
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0.240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069938
PNG
(Boropeptide analogue | CHEMBL103077)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN5O4/c1-19-15-20(2)17-22(16-19)12-14-32(25(34)11-10-21-7-4-3-5-8-21)18-24(33)31-23(27(35)36)9-6-13-30-26(28)29/h3-5,7-8,15-17,23,35-36H,6,9-14,18H2,1-2H3,(H,31,33)(H4,28,29,30)
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0.580n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Citation and Details
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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5.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of plasmin


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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5.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of tissue plasminogen activator


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
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9n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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9n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50069938
PNG
(Boropeptide analogue | CHEMBL103077)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN5O4/c1-19-15-20(2)17-22(16-19)12-14-32(25(34)11-10-21-7-4-3-5-8-21)18-24(33)31-23(27(35)36)9-6-13-30-26(28)29/h3-5,7-8,15-17,23,35-36H,6,9-14,18H2,1-2H3,(H,31,33)(H4,28,29,30)
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15n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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Article
55n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration necessary to double time for clot formation induced by bovine thrombin


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (human))
BDBM50369433
PNG
(CHEMBL1202108)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17-,18?/m1/s1
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55n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity was measured on trypsin obtained from Human purified enzymes


J Med Chem 42: 2752-9 (1999)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50288414
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration necessary to double time for clot formation induced by bovine thrombin


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50341488
PNG
(CHEMBL1765235 | Phenylalaninyl-prolinyl-alaninyl-L...)
Show SMILES C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C21H31BN4O5/c1-14(20(28)26-12-6-10-18(26)22(30)31)24-19(27)17-9-5-11-25(17)21(29)16(23)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18,30-31H,5-6,9-13,23H2,1H3,(H,24,27)/t14-,16-,17-,18-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



Tufts University Sackler School of Graduate Biomedical Sciences

Curated by ChEMBL


Assay Description
Inhibition of DDP4 at pH 2 preincubated for 10 mins


J Med Chem 54: 2022-8 (2011)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50341488
PNG
(CHEMBL1765235 | Phenylalaninyl-prolinyl-alaninyl-L...)
Show SMILES C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C21H31BN4O5/c1-14(20(28)26-12-6-10-18(26)22(30)31)24-19(27)17-9-5-11-25(17)21(29)16(23)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18,30-31H,5-6,9-13,23H2,1H3,(H,24,27)/t14-,16-,17-,18-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Tufts University Sackler School of Graduate Biomedical Sciences

Curated by ChEMBL


Assay Description
Inhibition of DDP4 at pH 7.4 preincubated for 10 mins


J Med Chem 54: 2022-8 (2011)

More data for this
Ligand-Target Pair