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Articleid 50028938

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50280255
PNG
(7-Amino-3-{[(S)-1-((R)-2-amino-3-phenyl-propionyl)...)
Show SMILES COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C23H36N4O6/c1-32-22(30)23(31,33-2)19(12-6-7-13-24)26-20(28)18-11-8-14-27(18)21(29)17(25)15-16-9-4-3-5-10-16/h3-5,9-10,17-19,31H,6-8,11-15,24-25H2,1-2H3,(H,26,28)/t17-,18+,19?,23?/m1/s1
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Article
1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Overall Inhibitory constant of the compound against thrombin was determined


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50280255
PNG
(7-Amino-3-{[(S)-1-((R)-2-amino-3-phenyl-propionyl)...)
Show SMILES COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C23H36N4O6/c1-32-22(30)23(31,33-2)19(12-6-7-13-24)26-20(28)18-11-8-14-27(18)21(29)17(25)15-16-9-4-3-5-10-16/h3-5,9-10,17-19,31H,6-8,11-15,24-25H2,1-2H3,(H,26,28)/t17-,18+,19?,23?/m1/s1
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Article
n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin when incubated with the compound for 3 min


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50280252
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C=O
Show InChI InChI=1S/C20H30N6O3/c21-16(12-14-6-2-1-3-7-14)19(29)26-11-5-9-17(26)18(28)25-15(13-27)8-4-10-24-20(22)23/h1-3,6-7,13,15-17H,4-5,8-12,21H2,(H,25,28)(H4,22,23,24)/t15-,16+,17-/m0/s1
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Article
n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin when incubated with the compound for 3 min


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50280253
PNG
((2S,3S)-7-Amino-3-{[(S)-1-((R)-2-amino-3-phenyl-pr...)
Show SMILES COC(=O)[C@@H](O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C22H34N4O5/c1-31-22(30)19(27)17(10-5-6-12-23)25-20(28)18-11-7-13-26(18)21(29)16(24)14-15-8-3-2-4-9-15/h2-4,8-9,16-19,27H,5-7,10-14,23-24H2,1H3,(H,25,28)/t16-,17+,18+,19+/m1/s1
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Article
n/an/a 2.02E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin when incubated with the compound for 3 min in batch 2


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50280253
PNG
((2S,3S)-7-Amino-3-{[(S)-1-((R)-2-amino-3-phenyl-pr...)
Show SMILES COC(=O)[C@@H](O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C22H34N4O5/c1-31-22(30)19(27)17(10-5-6-12-23)25-20(28)18-11-7-13-26(18)21(29)16(24)14-15-8-3-2-4-9-15/h2-4,8-9,16-19,27H,5-7,10-14,23-24H2,1H3,(H,25,28)/t16-,17+,18+,19+/m1/s1
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Article
n/an/a 3.05E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin when incubated with the compound for 3 min in batch 1


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50280254
PNG
((S)-3-{[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyr...)
Show SMILES COC(=O)C(O)[C@H](CCCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C23H36N6O5/c1-34-22(33)19(30)17(10-5-6-12-27-23(25)26)28-20(31)18-11-7-13-29(18)21(32)16(24)14-15-8-3-2-4-9-15/h2-4,8-9,16-19,30H,5-7,10-14,24H2,1H3,(H,28,31)(H4,25,26,27)/t16-,17+,18+,19?/m1/s1
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Article
n/an/a 4.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin when incubated with the compound for 3 min


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%