Found 705 hits with Last Name = 'carini' and Initial = 'd' 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)) | BDBM50069922
(Boropeptide analogue | CHEMBL102069)Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(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?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for the binding affinity against thrombin |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50369433
(CHEMBL1202108)Show SMILES [#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#5](-[#8])-[#8] |r| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288406
(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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
| 0.0410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50369433
(CHEMBL1202108)Show SMILES [#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#5](-[#8])-[#8] |r| 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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50069922
(Boropeptide analogue | CHEMBL102069)Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(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?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.0450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for selectivity against trypsin |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50288406
(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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
| 0.0450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested in vitro for inhibition of trypsin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288405
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288414
(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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50288409
(CHEMBL99309 | N-[(5-Amino-1-dihydroxyboranyl-penty...)Show SMILES NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C24H34BN3O4/c26-17-8-7-13-22(25(31)32)27-23(29)19-28(18-16-21-11-5-2-6-12-21)24(30)15-14-20-9-3-1-4-10-20/h1-6,9-12,22,31-32H,7-8,13-19,26H2,(H,27,29)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50288405
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.610 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested in vitro for inhibition of trypsin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288407
(CHEMBL317137 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-8-17(20(26)27)22-18(24)14-23(16-10-11-16)19(25)12-9-15-6-2-1-3-7-15/h1-3,6-7,16-17,26-27H,4-5,8-14,21H2,(H,22,24)/t17-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288408
(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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079211
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.830 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079211
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.830 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50288407
(CHEMBL317137 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-8-17(20(26)27)22-18(24)14-23(16-10-11-16)19(25)12-9-15-6-2-1-3-7-15/h1-3,6-7,16-17,26-27H,4-5,8-14,21H2,(H,22,24)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested in vitro for inhibition of trypsin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288413
(CHEMBL101759 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)c1ccccc1)B(O)O Show InChI InChI=1S/C22H30BN3O4/c24-16-8-7-13-20(23(29)30)25-21(27)17-26(19-11-5-2-6-12-19)22(28)15-14-18-9-3-1-4-10-18/h1-6,9-12,20,29-30H,7-8,13-17,24H2,(H,25,27)/t20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288403
(CHEMBL330206 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C19H32BN3O4/c1-15(2)23(19(25)12-11-16-8-4-3-5-9-16)14-18(24)22-17(20(26)27)10-6-7-13-21/h3-5,8-9,15,17,26-27H,6-7,10-14,21H2,1-2H3,(H,22,24)/t17-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50289337
((S)-1-((R)-2-Acetylamino-3-phenyl-propionyl)-pyrro...)Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:44:42:39:37,43:42:39:37,THB:33:34:39:37| Show InChI InChI=1S/C33H47BN6O5/c1-21(41)37-24(18-22-10-6-5-7-11-22)30(43)40-16-8-12-25(40)29(42)38-28(13-9-15-39-17-14-36-31(39)35)34-44-27-20-23-19-26(32(23,2)3)33(27,4)45-34/h5-7,10-11,14,17,23-28H,8-9,12-13,15-16,18-20H2,1-4H3,(H2,35,36)(H,37,41)(H,38,42)/t23?,24-,25+,26?,27-,28+,33+/m1/s1 | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for the binding affinity against thrombin |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50069174
(Boronate Ester analogue | CHEMBL317682 | N-[(5-Ami...)Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C17H28BN3O4/c1-21(17(23)11-10-14-7-3-2-4-8-14)13-16(22)20-15(18(24)25)9-5-6-12-19/h2-4,7-8,15,24-25H,5-6,9-13,19H2,1H3,(H,20,22)/t15-/m0/s1 | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50289344
((S)-1-[(R)-2-(Butane-1-sulfonylamino)-3-phenyl-pro...)Show SMILES CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:51:49:46:44,50:49:46:44,THB:40:41:46:44| Show InChI InChI=1S/C36H53BClN7O6S/c1-5-6-18-52(48,49)44-25(19-23-12-8-7-9-13-23)33(47)45-17-11-14-26(45)32(46)41-29(15-10-16-40-31-22-30(38)42-34(39)43-31)37-50-28-21-24-20-27(35(24,2)3)36(28,4)51-37/h7-9,12-13,22,24-29,44H,5-6,10-11,14-21H2,1-4H3,(H,41,46)(H3,39,40,42,43)/t24?,25-,26?,27?,28-,29+,36+/m1/s1 | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for the binding affinity against thrombin |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288402
(Borolysine analogue | CHEMBL431814)Show SMILES CN=C(N)NCCC[C@H](NC(=O)CN(C)C(=O)CCc1ccccc1)B(O)O |w:1.0| Show InChI InChI=1S/C18H30BN5O4/c1-21-18(20)22-12-6-9-15(19(27)28)23-16(25)13-24(2)17(26)11-10-14-7-4-3-5-8-14/h3-5,7-8,15,27-28H,6,9-13H2,1-2H3,(H,23,25)(H3,20,21,22)/t15-/m0/s1 | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50288409
(CHEMBL99309 | N-[(5-Amino-1-dihydroxyboranyl-penty...)Show SMILES NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C24H34BN3O4/c26-17-8-7-13-22(25(31)32)27-23(29)19-28(18-16-21-11-5-2-6-12-21)24(30)15-14-20-9-3-1-4-10-20/h1-6,9-12,22,31-32H,7-8,13-19,26H2,(H,27,29)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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PC sid
UniChem
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested in vitro for inhibition of trypsin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50069174
(Boronate Ester analogue | CHEMBL317682 | N-[(5-Ami...)Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C17H28BN3O4/c1-21(17(23)11-10-14-7-3-2-4-8-14)13-16(22)20-15(18(24)25)9-5-6-12-19/h2-4,7-8,15,24-25H,5-6,9-13,19H2,1H3,(H,20,22)/t15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested in vitro for inhibition of trypsin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50289346
((S)-1-[(R)-2-(Butane-1-sulfonylamino)-3-phenyl-pro...)Show SMILES CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:48:46:43:41,47:46:43:41,THB:37:38:43:41| Show InChI InChI=1S/C35H53BN6O6S/c1-5-6-20-49(45,46)40-26(21-24-12-8-7-9-13-24)32(44)42-18-10-14-27(42)31(43)39-30(15-11-17-41-19-16-38-33(41)37)36-47-29-23-25-22-28(34(25,2)3)35(29,4)48-36/h7-9,12-13,16,19,25-30,40H,5-6,10-11,14-15,17-18,20-23H2,1-4H3,(H2,37,38)(H,39,43)/t25?,26-,27?,28?,29-,30+,35+/m1/s1 | PDB
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for the binding affinity against thrombin |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50288403
(CHEMBL330206 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C19H32BN3O4/c1-15(2)23(19(25)12-11-16-8-4-3-5-9-16)14-18(24)22-17(20(26)27)10-6-7-13-21/h3-5,8-9,15,17,26-27H,6-7,10-14,21H2,1-2H3,(H,22,24)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested in vitro for inhibition of trypsin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50072445
(CHEMBL139063 | CHEMBL279628 | [3-(3-Carbamimidoyl-...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-21(31-37-26)17-5-4-6-18(13-17)24(27)28)25(33)30-19-11-9-16(10-12-19)20-7-2-3-8-22(20)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35) | PDB
MMDB
Reactome pathway
KEGG
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PubMed
| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50072445
(CHEMBL139063 | CHEMBL279628 | [3-(3-Carbamimidoyl-...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-21(31-37-26)17-5-4-6-18(13-17)24(27)28)25(33)30-19-11-9-16(10-12-19)20-7-2-3-8-22(20)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35) | PDB
MMDB
Reactome pathway
KEGG
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PubMed
| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50072445
(CHEMBL139063 | CHEMBL279628 | [3-(3-Carbamimidoyl-...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-21(31-37-26)17-5-4-6-18(13-17)24(27)28)25(33)30-19-11-9-16(10-12-19)20-7-2-3-8-22(20)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
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PubMed
| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50072445
(CHEMBL139063 | CHEMBL279628 | [3-(3-Carbamimidoyl-...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-21(31-37-26)17-5-4-6-18(13-17)24(27)28)25(33)30-19-11-9-16(10-12-19)20-7-2-3-8-22(20)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079215
(CHEMBL72514 | [3-(3-Carbamimidoyl-phenyl)-5-(2'-me...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(C)(=O)=O |c:7| Show InChI InChI=1S/C27H26N4O6S/c1-36-24(32)16-27(15-22(31-37-27)18-6-5-7-19(14-18)25(28)29)26(33)30-20-12-10-17(11-13-20)21-8-3-4-9-23(21)38(2,34)35/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079216
(CHEMBL408928 | [3-(3-Carbamimidoyl-phenyl)-5-(3-fl...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C26H24FN5O6S/c1-37-23(33)14-26(13-21(32-38-26)16-5-4-6-17(11-16)24(28)29)25(34)31-20-10-9-15(12-19(20)27)18-7-2-3-8-22(18)39(30,35)36/h2-12H,13-14H2,1H3,(H3,28,29)(H,31,34)(H2,30,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288404
(CHEMBL101707 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES NCCCC[C@H](NC(=O)CN(Cc1ccccc1)C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C23H32BN3O4/c25-16-8-7-13-21(24(30)31)26-22(28)18-27(17-20-11-5-2-6-12-20)23(29)15-14-19-9-3-1-4-10-19/h1-6,9-12,21,30-31H,7-8,13-18,25H2,(H,26,28)/t21-/m0/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
Similars
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| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288400
(CHEMBL419892 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES NCCCC[C@H](NC(=O)CN(C1CCCCC1)C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C22H36BN3O4/c24-16-8-7-13-20(23(29)30)25-21(27)17-26(19-11-5-2-6-12-19)22(28)15-14-18-9-3-1-4-10-18/h1,3-4,9-10,19-20,29-30H,2,5-8,11-17,24H2,(H,25,27)/t20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Plasminogen
(Homo sapiens (Human)) | BDBM50288406
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
| 5.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of plasmin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288412
(CHEMBL330149 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCCc1ccccc1 Show InChI InChI=1S/C18H30BN3O4/c1-22(18(24)12-7-10-15-8-3-2-4-9-15)14-17(23)21-16(19(25)26)11-5-6-13-20/h2-4,8-9,16,25-26H,5-7,10-14,20H2,1H3,(H,21,23)/t16-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 5.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Tissue-type plasminogen activator
(Homo sapiens (Human)) | BDBM50288406
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079211
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079211
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50288400
(CHEMBL419892 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES NCCCC[C@H](NC(=O)CN(C1CCCCC1)C(=O)CCc1ccccc1)B(O)O Show InChI InChI=1S/C22H36BN3O4/c24-16-8-7-13-20(23(29)30)25-21(27)17-26(19-11-5-2-6-12-19)22(28)15-14-18-9-3-1-4-10-18/h1,3-4,9-10,19-20,29-30H,2,5-8,11-17,24H2,(H,25,27)/t20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 8.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested in vitro for inhibition of trypsin |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079220
(CHEMBL328239 | [3-(3-Carbamimidoyl-phenyl)-5-(3-me...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1C)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C27H27N5O6S/c1-16-12-17(20-8-3-4-9-23(20)39(30,35)36)10-11-21(16)31-26(34)27(15-24(33)37-2)14-22(32-38-27)18-6-5-7-19(13-18)25(28)29/h3-13H,14-15H2,1-2H3,(H3,28,29)(H,31,34)(H2,30,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50289343
((S)-1-[(R)-2-(Butane-1-sulfonylamino)-3-phenyl-pro...)Show SMILES CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@@H](CCCSc1ncccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:49:47:44:42,48:47:44:42,THB:38:39:44:42| Show InChI InChI=1S/C36H52BN5O6S2/c1-5-6-21-50(45,46)41-27(22-25-13-8-7-9-14-25)33(44)42-19-10-15-28(42)32(43)40-31(16-11-20-49-34-38-17-12-18-39-34)37-47-30-24-26-23-29(35(26,2)3)36(30,4)48-37/h7-9,12-14,17-18,26-31,41H,5-6,10-11,15-16,19-24H2,1-4H3,(H,40,43)/t26?,27-,28?,29?,30-,31+,36+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
| 8.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for the binding affinity against thrombin |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50069922
(Boropeptide analogue | CHEMBL102069)Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(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?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for selectivity against Coagulation factor X |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288410
(CHEMBL95993 | N-[(1-Dihydroxyboranyl-4-formimidoyl...)Show SMILES CN(CC(=O)N[C@@H](CCCNC=N)B(O)O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C17H27BN4O4/c1-22(17(24)10-9-14-6-3-2-4-7-14)12-16(23)21-15(18(25)26)8-5-11-20-13-19/h2-4,6-7,13,15,25-26H,5,8-12H2,1H3,(H2,19,20)(H,21,23)/t15-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 9.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079222
(CHEMBL327213 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C24H23N7O6S/c1-36-20(32)11-24(10-18(31-37-24)14-5-4-6-15(9-14)21(25)26)22(33)30-23-28-12-16(13-29-23)17-7-2-3-8-19(17)38(27,34)35/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H2,27,34,35)(H,28,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079222
(CHEMBL327213 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C24H23N7O6S/c1-36-20(32)11-24(10-18(31-37-24)14-5-4-6-15(9-14)21(25)26)22(33)30-23-28-12-16(13-29-23)17-7-2-3-8-19(17)38(27,34)35/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H2,27,34,35)(H,28,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079222
(CHEMBL327213 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C24H23N7O6S/c1-36-20(32)11-24(10-18(31-37-24)14-5-4-6-15(9-14)21(25)26)22(33)30-23-28-12-16(13-29-23)17-7-2-3-8-19(17)38(27,34)35/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H2,27,34,35)(H,28,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50079222
(CHEMBL327213 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C24H23N7O6S/c1-36-20(32)11-24(10-18(31-37-24)14-5-4-6-15(9-14)21(25)26)22(33)30-23-28-12-16(13-29-23)17-7-2-3-8-19(17)38(27,34)35/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H2,27,34,35)(H,28,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50289345
((S)-1-[(R)-2-(Butane-1-sulfonylamino)-3-phenyl-pro...)Show SMILES CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@@H](CCCn1ccnc1[N+]([O-])=O)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:50:48:45:43,49:48:45:43,THB:39:40:45:43| Show InChI InChI=1S/C35H51BN6O8S/c1-5-6-20-51(47,48)39-26(21-24-12-8-7-9-13-24)32(44)41-18-10-14-27(41)31(43)38-30(15-11-17-40-19-16-37-33(40)42(45)46)36-49-29-23-25-22-28(34(25,2)3)35(29,4)50-36/h7-9,12-13,16,19,25-30,39H,5-6,10-11,14-15,17-18,20-23H2,1-4H3,(H,38,43)/t25?,26-,27?,28?,29-,30+,35+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for the binding affinity against thrombin |
Bioorg Med Chem Lett 7: 79-84 (1997)
Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288411
(CHEMBL100187 | N-[(5-Amino-1-dihydroxyboranyl-pent...)Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)Cc1ccccc1 Show InChI InChI=1S/C16H26BN3O4/c1-20(16(22)11-13-7-3-2-4-8-13)12-15(21)19-14(17(23)24)9-5-6-10-18/h2-4,7-8,14,23-24H,5-6,9-12,18H2,1H3,(H,19,21)/t14-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro for inhibition of thrombin. |
Bioorg Med Chem Lett 6: 2913-2918 (1996)
Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50079211
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7| Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
DuPont Pharmaceuticals Company
Curated by ChEMBL
| Assay Description
The binding affinity was measured towards human purified trypsin |
J Med Chem 42: 2752-9 (1999)
Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C |
More data for this
Ligand-Target Pair | |
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