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Articleid 50029848

Compile data set for download or QSAR
Found 8 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))
BDBM50288615
PNG
((3S,4R)-3-{(S)-2-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9...)
Show SMILES Cl.CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)c1cccc(c1)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C37H54BF3N4O6.ClH/c1-34(2,3)49-33(48)44-20-25(22-11-9-12-23(17-22)37(39,40)41)26(21-44)32(47)45-16-10-13-27(45)31(46)43-30(14-7-8-15-42)38-50-29-19-24-18-28(35(24,4)5)36(29,6)51-38;/h9,11-12,17,24-30H,7-8,10,13-16,18-21,42H2,1-6H3,(H,43,46);1H/t24-,25-,26+,27-,28-,29+,30-,36-;/m0./s1
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Article
0.320n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288619
PNG
(Boropeptide | CHEMBL3037937)
Show SMILES Cl.NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCC[C@H]1c1ccccc1)B(O)O
Show InChI InChI=1S/C22H34BN3O4.ClH/c24-14-6-13-20(23(29)30)25-21(27)19-12-7-15-26(19)22(28)18-11-5-4-10-17(18)16-8-2-1-3-9-16;/h1-3,8-9,17-20,29-30H,4-7,10-15,24H2,(H,25,27);1H/t17-,18+,19-,20-;/m0./s1
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Article
0.460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288616
PNG
((S)-1-[(3S,4R)-4-(3-Trifluoromethyl-phenyl)-pyrrol...)
Show SMILES Cl.Cl.CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CNC[C@H]1c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H46BF3N4O4.2ClH/c1-30(2)21-15-25(30)31(3)26(16-21)43-33(44-31)27(11-4-5-12-37)39-28(41)24-10-7-13-40(24)29(42)23-18-38-17-22(23)19-8-6-9-20(14-19)32(34,35)36;;/h6,8-9,14,21-27,38H,4-5,7,10-13,15-18,37H2,1-3H3,(H,39,41);2*1H/t21-,22-,23+,24-,25-,26+,27-,31-;;/m0../s1
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Article
0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288617
PNG
(Boropeptide | CHEMBL2448349)
Show SMILES Cl.NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1cccc(c1)C(F)(F)F)B(O)O
Show InChI InChI=1S/C20H29BF3N3O4.ClH/c22-20(23,24)15-6-3-5-14(13-15)9-10-18(28)27-12-4-7-16(27)19(29)26-17(21(30)31)8-1-2-11-25;/h3,5-6,13,16-17,30-31H,1-2,4,7-12,25H2,(H,26,29);1H/t16-,17-;/m0./s1
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Article
0.780n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288408
PNG
(1-(3-Phenyl-propionyl)-pyrrolidine-2-carboxylic ac...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-10-17(20(26)27)22-19(25)16-9-6-14-23(16)18(24)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-17,26-27H,4-6,9-14,21H2,(H,22,25)/t16-,17-/m0/s1
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Article
0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288614
PNG
((3R,4S)-3-{(S)-2-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9...)
Show SMILES Cl.CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)c1cccc(c1)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C37H54BF3N4O6.ClH/c1-34(2,3)49-33(48)44-20-25(22-11-9-12-23(17-22)37(39,40)41)26(21-44)32(47)45-16-10-13-27(45)31(46)43-30(14-7-8-15-42)38-50-29-19-24-18-28(35(24,4)5)36(29,6)51-38;/h9,11-12,17,24-30H,7-8,10,13-16,18-21,42H2,1-6H3,(H,43,46);1H/t24-,25+,26-,27-,28-,29+,30-,36-;/m0./s1
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Article
3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288618
PNG
((S)-1-[(3R,4S)-4-(3-Trifluoromethyl-phenyl)-pyrrol...)
Show SMILES Cl.Cl.CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CNC[C@@H]1c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H46BF3N4O4.2ClH/c1-30(2)21-15-25(30)31(3)26(16-21)43-33(44-31)27(11-4-5-12-37)39-28(41)24-10-7-13-40(24)29(42)23-18-38-17-22(23)19-8-6-9-20(14-19)32(34,35)36;;/h6,8-9,14,21-27,38H,4-5,7,10-13,15-18,37H2,1-3H3,(H,39,41);2*1H/t21-,22+,23-,24-,25-,26+,27-,31-;;/m0../s1
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Article
5.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50288613
PNG
((S)-1-((1S,2S)-2-Phenyl-cyclohexanecarbonyl)-pyrro...)
Show SMILES CC1(C)[C@H]2C[C@@H]1C1(C)OB(OC1C2)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C33H50BN3O4/c1-32(2)23-20-27(32)33(3)28(21-23)40-34(41-33)29(17-9-10-18-35)36-30(38)26-16-11-19-37(26)31(39)25-15-8-7-14-24(25)22-12-5-4-6-13-22/h4-6,12-13,23-29H,7-11,14-21,35H2,1-3H3,(H,36,38)/t23-,24+,25-,26-,27-,28?,29?,33?/m0/s1
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Article
30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.


Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%