Found 74 hits of Enzyme Inhibition Constant Data 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 |
|---|
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097754
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-benzoyl)-pip...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C28H27FN4O3/c29-23-11-9-19(10-12-23)25(34)20-13-15-33(16-14-20)28(36)24(18-5-2-1-3-6-18)32-27(35)22-8-4-7-21(17-22)26(30)31/h1-12,17,20,24H,13-16H2,(H3,30,31)(H,32,35)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097771
(3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPER...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(CC1)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097772
(3-Carbamimidoyl-N-[(R)-2-oxo-1-phenyl-2-(4-pyridin...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccncc1)c1ccccc1 Show InChI InChI=1S/C25H26N6O2/c26-23(27)19-7-4-8-20(17-19)24(32)29-22(18-5-2-1-3-6-18)25(33)31-15-13-30(14-16-31)21-9-11-28-12-10-21/h1-12,17,22H,13-16H2,(H3,26,27)(H,29,32)/t22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097770
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-phenyl)-pipe...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C26H26FN5O2/c27-21-9-11-22(12-10-21)31-13-15-32(16-14-31)26(34)23(18-5-2-1-3-6-18)30-25(33)20-8-4-7-19(17-20)24(28)29/h1-12,17,23H,13-16H2,(H3,28,29)(H,30,33)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097759
(3-Carbamimidoyl-N-[(R)-2-oxo-1-phenyl-2-(4-phenyl-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C26H27N5O2/c27-24(28)20-10-7-11-21(18-20)25(32)29-23(19-8-3-1-4-9-19)26(33)31-16-14-30(15-17-31)22-12-5-2-6-13-22/h1-13,18,23H,14-17H2,(H3,27,28)(H,29,32)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097757
(3-Carbamimidoyl-N-[(R)-(4-methoxy-benzylcarbamoyl)...)Show SMILES COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H24N4O3/c1-31-20-12-10-16(11-13-20)15-27-24(30)21(17-6-3-2-4-7-17)28-23(29)19-9-5-8-18(14-19)22(25)26/h2-14,21H,15H2,1H3,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097775
(CHEMBL163578 | N-[(R)-2-(4-Benzyl-piperidin-1-yl)-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C28H30N4O2/c29-26(30)23-12-7-13-24(19-23)27(33)31-25(22-10-5-2-6-11-22)28(34)32-16-14-21(15-17-32)18-20-8-3-1-4-9-20/h1-13,19,21,25H,14-18H2,(H3,29,30)(H,31,33)/t25-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097756
(3-Carbamimidoyl-N-[(R)-(4-methyl-benzylcarbamoyl)-...)Show SMILES Cc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H24N4O2/c1-16-10-12-17(13-11-16)15-27-24(30)21(18-6-3-2-4-7-18)28-23(29)20-9-5-8-19(14-20)22(25)26/h2-14,21H,15H2,1H3,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097762
(CHEMBL162596 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc3ccccc23)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.16,;5.42,-.59,;5.42,-2.15,;4.09,-2.9,;2.76,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C28H33N5O2/c29-16-18-11-13-19(14-12-18)17-32-28(35)25(24-10-4-6-20-5-1-2-9-23(20)24)33-27(34)22-8-3-7-21(15-22)26(30)31/h1-10,15,18-19,25H,11-14,16-17,29H2,(H3,30,31)(H,32,35)(H,33,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097768
(CHEMBL163112 | N-[(R)-2-(4-Benzyl-piperazin-1-yl)-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C27H29N5O2/c28-25(29)22-12-7-13-23(18-22)26(33)30-24(21-10-5-2-6-11-21)27(34)32-16-14-31(15-17-32)19-20-8-3-1-4-9-20/h1-13,18,24H,14-17,19H2,(H3,28,29)(H,30,33)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097778
(3-Carbamimidoyl-N-[(R)-phenyl-(3-phenyl-propylcarb...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCCCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C25H26N4O2/c26-23(27)20-14-7-15-21(17-20)24(30)29-22(19-12-5-2-6-13-19)25(31)28-16-8-11-18-9-3-1-4-10-18/h1-7,9-10,12-15,17,22H,8,11,16H2,(H3,26,27)(H,28,31)(H,29,30)/t22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 145 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097765
(CHEMBL162635 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;2.78,-2.13,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C24H31N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-8,13,16-17,21H,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 275 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against human Coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097761
(CHEMBL350632 | N-[(R)-2-(4-Benzoyl-piperazin-1-yl)...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C27H27N5O3/c28-24(29)21-12-7-13-22(18-21)25(33)30-23(19-8-3-1-4-9-19)27(35)32-16-14-31(15-17-32)26(34)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H3,28,29)(H,30,33)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 282 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097755
(CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097765
(CHEMBL162635 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;2.78,-2.13,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C24H31N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-8,13,16-17,21H,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097755
(CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097771
(3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPER...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(CC1)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097759
(3-Carbamimidoyl-N-[(R)-2-oxo-1-phenyl-2-(4-phenyl-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C26H27N5O2/c27-24(28)20-10-7-11-21(18-20)25(32)29-23(19-8-3-1-4-9-19)26(33)31-16-14-30(15-17-31)22-12-5-2-6-13-22/h1-13,18,23H,14-17H2,(H3,27,28)(H,29,32)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097761
(CHEMBL350632 | N-[(R)-2-(4-Benzoyl-piperazin-1-yl)...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C27H27N5O3/c28-24(29)21-12-7-13-22(18-21)25(33)30-23(19-8-3-1-4-9-19)27(35)32-16-14-31(15-17-32)26(34)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H3,28,29)(H,30,33)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097752
(CHEMBL348963 | N-[(R)-(4-Aminomethyl-benzylcarbamo...)Show SMILES NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H25N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-13,21H,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097753
(CHEMBL349451 | N-{(R)-[(4-Aminomethyl-cyclohexylme...)Show SMILES NCC1CCC(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)C2CCCCC2)CC1 |wD:10.10,(14.05,-2.01,;12.63,-2.64,;11.42,-1.71,;10.02,-1.31,;8.08,-2.13,;7.12,-.64,;5.79,-1.43,;4.44,-.68,;3.13,-1.45,;3.13,-2.99,;1.8,-.71,;.45,-1.48,;-.88,-.71,;-.88,.83,;-2.21,-1.48,;-3.54,-.71,;-4.87,-1.5,;-4.87,-3.04,;-3.54,-3.81,;-2.21,-3.04,;-3.54,-5.35,;-4.87,-6.12,;-2.21,-6.12,;1.78,.83,;.47,1.6,;.47,3.14,;1.8,3.91,;3.13,3.14,;3.13,1.6,;8.59,-1.03,;10.44,-.22,)| Show InChI InChI=1S/C24H37N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h4,7-8,13,16-18,21H,1-3,5-6,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t16?,17?,21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097754
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-benzoyl)-pip...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C28H27FN4O3/c29-23-11-9-19(10-12-23)25(34)20-13-15-33(16-14-20)28(36)24(18-5-2-1-3-6-18)32-27(35)22-8-4-7-21(17-22)26(30)31/h1-12,17,20,24H,13-16H2,(H3,30,31)(H,32,35)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097772
(3-Carbamimidoyl-N-[(R)-2-oxo-1-phenyl-2-(4-pyridin...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccncc1)c1ccccc1 Show InChI InChI=1S/C25H26N6O2/c26-23(27)19-7-4-8-20(17-19)24(32)29-22(18-5-2-1-3-6-18)25(33)31-15-13-30(14-16-31)21-9-11-28-12-10-21/h1-12,17,22H,13-16H2,(H3,26,27)(H,29,32)/t22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097775
(CHEMBL163578 | N-[(R)-2-(4-Benzyl-piperidin-1-yl)-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C28H30N4O2/c29-26(30)23-12-7-13-24(19-23)27(33)31-25(22-10-5-2-6-11-22)28(34)32-16-14-21(15-17-32)18-20-8-3-1-4-9-20/h1-13,19,21,25H,14-18H2,(H3,29,30)(H,31,33)/t25-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097763
(CHEMBL159833 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccc(cc2)-c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;2.78,-2.13,;2.78,-.61,;1.43,.16,;.1,-.61,;.1,-2.15,;1.43,1.7,;.1,2.47,;.09,4.01,;1.42,4.78,;2.76,4.01,;2.76,2.47,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C30H35N5O2/c31-18-20-9-11-21(12-10-20)19-34-30(37)27(35-29(36)26-8-4-7-25(17-26)28(32)33)24-15-13-23(14-16-24)22-5-2-1-3-6-22/h1-8,13-17,20-21,27H,9-12,18-19,31H2,(H3,32,33)(H,34,37)(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097767
(3-Carbamimidoyl-N-((R)-phenethylcarbamoyl-phenyl-m...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C24H24N4O2/c25-22(26)19-12-7-13-20(16-19)23(29)28-21(18-10-5-2-6-11-18)24(30)27-15-14-17-8-3-1-4-9-17/h1-13,16,21H,14-15H2,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097773
(CHEMBL164376 | N-((R)-Benzylcarbamoyl-phenyl-methy...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H22N4O2/c24-21(25)18-12-7-13-19(14-18)22(28)27-20(17-10-5-2-6-11-17)23(29)26-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H3,24,25)(H,26,29)(H,27,28)/t20-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097763
(CHEMBL159833 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccc(cc2)-c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;2.78,-2.13,;2.78,-.61,;1.43,.16,;.1,-.61,;.1,-2.15,;1.43,1.7,;.1,2.47,;.09,4.01,;1.42,4.78,;2.76,4.01,;2.76,2.47,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C30H35N5O2/c31-18-20-9-11-21(12-10-20)19-34-30(37)27(35-29(36)26-8-4-7-25(17-26)28(32)33)24-15-13-23(14-16-24)22-5-2-1-3-6-22/h1-8,13-17,20-21,27H,9-12,18-19,31H2,(H3,32,33)(H,34,37)(H,35,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097754
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-benzoyl)-pip...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C28H27FN4O3/c29-23-11-9-19(10-12-23)25(34)20-13-15-33(16-14-20)28(36)24(18-5-2-1-3-6-18)32-27(35)22-8-4-7-21(17-22)26(30)31/h1-12,17,20,24H,13-16H2,(H3,30,31)(H,32,35)/t24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.18E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097770
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-phenyl)-pipe...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C26H26FN5O2/c27-21-9-11-22(12-10-21)31-13-15-32(16-14-31)26(34)23(18-5-2-1-3-6-18)30-25(33)20-8-4-7-19(17-20)24(28)29/h1-12,17,23H,13-16H2,(H3,28,29)(H,30,33)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097771
(3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPER...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(CC1)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097775
(CHEMBL163578 | N-[(R)-2-(4-Benzyl-piperidin-1-yl)-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C28H30N4O2/c29-26(30)23-12-7-13-24(19-23)27(33)31-25(22-10-5-2-6-11-22)28(34)32-16-14-21(15-17-32)18-20-8-3-1-4-9-20/h1-13,19,21,25H,14-18H2,(H3,29,30)(H,31,33)/t25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097759
(3-Carbamimidoyl-N-[(R)-2-oxo-1-phenyl-2-(4-phenyl-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C26H27N5O2/c27-24(28)20-10-7-11-21(18-20)25(32)29-23(19-8-3-1-4-9-19)26(33)31-16-14-30(15-17-31)22-12-5-2-6-13-22/h1-13,18,23H,14-17H2,(H3,27,28)(H,29,32)/t23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.74E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097756
(3-Carbamimidoyl-N-[(R)-(4-methyl-benzylcarbamoyl)-...)Show SMILES Cc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H24N4O2/c1-16-10-12-17(13-11-16)15-27-24(30)21(18-6-3-2-4-7-18)28-23(29)20-9-5-8-19(14-20)22(25)26/h2-14,21H,15H2,1H3,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097762
(CHEMBL162596 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc3ccccc23)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.16,;5.42,-.59,;5.42,-2.15,;4.09,-2.9,;2.76,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C28H33N5O2/c29-16-18-11-13-19(14-12-18)17-32-28(35)25(24-10-4-6-20-5-1-2-9-23(20)24)33-27(34)22-8-3-7-21(15-22)26(30)31/h1-10,15,18-19,25H,11-14,16-17,29H2,(H3,30,31)(H,32,35)(H,33,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097778
(3-Carbamimidoyl-N-[(R)-phenyl-(3-phenyl-propylcarb...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCCCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C25H26N4O2/c26-23(27)20-14-7-15-21(17-20)24(30)29-22(19-12-5-2-6-13-19)25(31)28-16-8-11-18-9-3-1-4-10-18/h1-7,9-10,12-15,17,22H,8,11,16H2,(H3,26,27)(H,28,31)(H,29,30)/t22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097768
(CHEMBL163112 | N-[(R)-2-(4-Benzyl-piperazin-1-yl)-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C27H29N5O2/c28-25(29)22-12-7-13-23(18-22)26(33)30-24(21-10-5-2-6-11-21)27(34)32-16-14-31(15-17-32)19-20-8-3-1-4-9-20/h1-13,18,24H,14-17,19H2,(H3,28,29)(H,30,33)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097757
(3-Carbamimidoyl-N-[(R)-(4-methoxy-benzylcarbamoyl)...)Show SMILES COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H24N4O3/c1-31-20-12-10-16(11-13-20)15-27-24(30)21(17-6-3-2-4-7-17)28-23(29)19-9-5-8-18(14-19)22(25)26/h2-14,21H,15H2,1H3,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097766
(CHEMBL162924 | N-{(R)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CSCC[C@@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wD:4.4,(4.56,4.15,;3.23,3.38,;3.23,1.84,;1.9,1.07,;1.9,-.47,;.57,-1.24,;-.77,-.49,;-.79,1.05,;-2.1,-1.27,;-3.45,-.5,;-4.78,-1.27,;-4.78,-2.81,;-3.45,-3.58,;-2.1,-2.81,;-3.45,-5.12,;-4.78,-5.89,;-2.1,-5.89,;3.23,-1.24,;3.24,-2.78,;4.56,-.47,;5.9,-1.22,;7.22,-.43,;8.71,-.82,;10.55,.02,;11.51,-1.49,;12.75,-2.41,;14.16,-1.8,;10.13,-1.1,;8.19,-1.92,)| Show InChI InChI=1S/C21H33N5O2S/c1-29-10-9-18(21(28)25-13-15-7-5-14(12-22)6-8-15)26-20(27)17-4-2-3-16(11-17)19(23)24/h2-4,11,14-15,18H,5-10,12-13,22H2,1H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097769
(CHEMBL162051 | N-[[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccc(Cl)cc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;1.43,1.7,;2.78,-.61,;2.78,-2.13,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-10-8-17(9-11-20)21(24(32)29-14-16-6-4-15(13-26)5-7-16)30-23(31)19-3-1-2-18(12-19)22(27)28/h1-3,8-12,15-16,21H,4-7,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097767
(3-Carbamimidoyl-N-((R)-phenethylcarbamoyl-phenyl-m...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C24H24N4O2/c25-22(26)19-12-7-13-20(16-19)23(29)28-21(18-10-5-2-6-11-18)24(30)27-15-14-17-8-3-1-4-9-17/h1-13,16,21H,14-15H2,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097767
(3-Carbamimidoyl-N-((R)-phenethylcarbamoyl-phenyl-m...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C24H24N4O2/c25-22(26)19-12-7-13-20(16-19)23(29)28-21(18-10-5-2-6-11-18)24(30)27-15-14-17-8-3-1-4-9-17/h1-13,16,21H,14-15H2,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097776
(CHEMBL351732 | N-{(S)-[(4-Aminomethyl-cyclohexylme...)Show SMILES NCC1CCC(CNC(=O)[C@@H](NC(=O)c2cccc(c2)C(N)=N)C2CCCCC2)CC1 |wU:10.10,(13,-1.28,;11.58,-1.9,;10.36,-.98,;8.97,-.58,;7.03,-1.4,;6.07,.09,;4.74,-.7,;3.39,.05,;2.08,-.72,;2.08,-2.26,;.75,.04,;-.6,-.73,;-1.93,.02,;-1.94,1.56,;-3.26,-.75,;-4.6,.02,;-5.93,-.75,;-5.93,-2.29,;-4.6,-3.06,;-3.26,-2.29,;-4.6,-4.6,;-5.93,-5.37,;-3.26,-5.37,;.73,1.58,;-.58,2.33,;-.58,3.89,;.75,4.66,;2.08,3.89,;2.08,2.35,;7.54,-.29,;9.39,.53,)| Show InChI InChI=1S/C24H37N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h4,7-8,13,16-18,21H,1-3,5-6,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t16?,17?,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097770
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-phenyl)-pipe...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C26H26FN5O2/c27-21-9-11-22(12-10-21)31-13-15-32(16-14-31)26(34)23(18-5-2-1-3-6-18)30-25(33)20-8-4-7-19(17-20)24(28)29/h1-12,17,23H,13-16H2,(H3,28,29)(H,30,33)/t23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097752
(CHEMBL348963 | N-[(R)-(4-Aminomethyl-benzylcarbamo...)Show SMILES NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H25N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-13,21H,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097765
(CHEMBL162635 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;2.78,-2.13,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C24H31N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-8,13,16-17,21H,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097765
(CHEMBL162635 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;2.78,-2.13,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C24H31N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-8,13,16-17,21H,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097756
(3-Carbamimidoyl-N-[(R)-(4-methyl-benzylcarbamoyl)-...)Show SMILES Cc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H24N4O2/c1-16-10-12-17(13-11-16)15-27-24(30)21(18-6-3-2-4-7-18)28-23(29)20-9-5-8-19(14-20)22(25)26/h2-14,21H,15H2,1H3,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097755
(CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097755
(CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097773
(CHEMBL164376 | N-((R)-Benzylcarbamoyl-phenyl-methy...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H22N4O2/c24-21(25)18-12-7-13-19(14-18)22(28)27-20(17-10-5-2-6-11-17)23(29)26-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H3,24,25)(H,26,29)(H,27,28)/t20-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097757
(3-Carbamimidoyl-N-[(R)-(4-methoxy-benzylcarbamoyl)...)Show SMILES COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H24N4O3/c1-31-20-12-10-16(11-13-20)15-27-24(30)21(17-6-3-2-4-7-17)28-23(29)19-9-5-8-18(14-19)22(25)26/h2-14,21H,15H2,1H3,(H3,25,26)(H,27,30)(H,28,29)/t21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097769
(CHEMBL162051 | N-[[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccc(Cl)cc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;1.43,1.7,;2.78,-.61,;2.78,-2.13,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-10-8-17(9-11-20)21(24(32)29-14-16-6-4-15(13-26)5-7-16)30-23(31)19-3-1-2-18(12-19)22(27)28/h1-3,8-12,15-16,21H,4-7,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097765
(CHEMBL162635 | N-{[(4-Aminomethyl-cyclohexylmethyl...)Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;2.78,-2.13,;8.24,-4.79,;10.09,-3.97,)| Show InChI InChI=1S/C24H31N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-8,13,16-17,21H,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 6.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097777
(CHEMBL350793 | N-{(R)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CC(C)[C@@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wD:3.3,(4.14,2.89,;2.81,2.1,;1.48,2.87,;2.82,.56,;1.48,-.21,;.15,.55,;.14,2.09,;-1.18,-.22,;-2.52,.55,;-3.85,-.23,;-3.85,-1.77,;-2.52,-2.54,;-1.18,-1.77,;-2.52,-4.08,;-3.85,-4.85,;-1.18,-4.85,;4.15,-.19,;4.16,-1.73,;5.47,.58,;6.82,-.17,;8.14,.62,;9.11,-.87,;11.04,-.05,;12.44,-.45,;13.66,-1.38,;15.08,-.75,;11.46,1.05,;9.62,.23,)| Show InChI InChI=1S/C21H33N5O2/c1-13(2)18(21(28)25-12-15-8-6-14(11-22)7-9-15)26-20(27)17-5-3-4-16(10-17)19(23)24/h3-5,10,13-15,18H,6-9,11-12,22H2,1-2H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 6.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097776
(CHEMBL351732 | N-{(S)-[(4-Aminomethyl-cyclohexylme...)Show SMILES NCC1CCC(CNC(=O)[C@@H](NC(=O)c2cccc(c2)C(N)=N)C2CCCCC2)CC1 |wU:10.10,(13,-1.28,;11.58,-1.9,;10.36,-.98,;8.97,-.58,;7.03,-1.4,;6.07,.09,;4.74,-.7,;3.39,.05,;2.08,-.72,;2.08,-2.26,;.75,.04,;-.6,-.73,;-1.93,.02,;-1.94,1.56,;-3.26,-.75,;-4.6,.02,;-5.93,-.75,;-5.93,-2.29,;-4.6,-3.06,;-3.26,-2.29,;-4.6,-4.6,;-5.93,-5.37,;-3.26,-5.37,;.73,1.58,;-.58,2.33,;-.58,3.89,;.75,4.66,;2.08,3.89,;2.08,2.35,;7.54,-.29,;9.39,.53,)| Show InChI InChI=1S/C24H37N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h4,7-8,13,16-18,21H,1-3,5-6,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t16?,17?,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097764
(CHEMBL162803 | N-{(S)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CSCC[C@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wU:4.4,(3.81,5.29,;2.48,4.52,;2.48,2.98,;1.15,2.21,;1.15,.67,;-.18,-.1,;-1.51,.65,;-1.53,2.19,;-2.84,-.12,;-4.19,.65,;-5.52,-.12,;-5.52,-1.66,;-4.19,-2.43,;-2.84,-1.66,;-4.19,-3.97,;-5.52,-4.74,;-2.84,-4.74,;2.48,-.1,;2.5,-1.64,;3.81,.67,;5.16,-.08,;6.47,.72,;7.96,.32,;9.81,1.16,;10.76,-.36,;12,-1.27,;13.42,-.66,;9.39,.04,;7.45,-.78,)| Show InChI InChI=1S/C21H33N5O2S/c1-29-10-9-18(21(28)25-13-15-7-5-14(12-22)6-8-15)26-20(27)17-4-2-3-16(11-17)19(23)24/h2-4,11,14-15,18H,5-10,12-13,22H2,1H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097761
(CHEMBL350632 | N-[(R)-2-(4-Benzoyl-piperazin-1-yl)...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C27H27N5O3/c28-24(29)21-12-7-13-22(18-21)25(33)30-23(19-8-3-1-4-9-19)27(35)32-16-14-31(15-17-32)26(34)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H3,28,29)(H,30,33)/t23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097768
(CHEMBL163112 | N-[(R)-2-(4-Benzyl-piperazin-1-yl)-...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C27H29N5O2/c28-25(29)22-12-7-13-23(18-22)26(33)30-24(21-10-5-2-6-11-21)27(34)32-16-14-31(15-17-32)19-20-8-3-1-4-9-20/h1-13,18,24H,14-17,19H2,(H3,28,29)(H,30,33)/t24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097753
(CHEMBL349451 | N-{(R)-[(4-Aminomethyl-cyclohexylme...)Show SMILES NCC1CCC(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)C2CCCCC2)CC1 |wD:10.10,(14.05,-2.01,;12.63,-2.64,;11.42,-1.71,;10.02,-1.31,;8.08,-2.13,;7.12,-.64,;5.79,-1.43,;4.44,-.68,;3.13,-1.45,;3.13,-2.99,;1.8,-.71,;.45,-1.48,;-.88,-.71,;-.88,.83,;-2.21,-1.48,;-3.54,-.71,;-4.87,-1.5,;-4.87,-3.04,;-3.54,-3.81,;-2.21,-3.04,;-3.54,-5.35,;-4.87,-6.12,;-2.21,-6.12,;1.78,.83,;.47,1.6,;.47,3.14,;1.8,3.91,;3.13,3.14,;3.13,1.6,;8.59,-1.03,;10.44,-.22,)| Show InChI InChI=1S/C24H37N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h4,7-8,13,16-18,21H,1-3,5-6,9-12,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t16?,17?,21-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 8.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097773
(CHEMBL164376 | N-((R)-Benzylcarbamoyl-phenyl-methy...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H22N4O2/c24-21(25)18-12-7-13-19(14-18)22(28)27-20(17-10-5-2-6-11-17)23(29)26-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H3,24,25)(H,26,29)(H,27,28)/t20-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 8.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097766
(CHEMBL162924 | N-{(R)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CSCC[C@@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wD:4.4,(4.56,4.15,;3.23,3.38,;3.23,1.84,;1.9,1.07,;1.9,-.47,;.57,-1.24,;-.77,-.49,;-.79,1.05,;-2.1,-1.27,;-3.45,-.5,;-4.78,-1.27,;-4.78,-2.81,;-3.45,-3.58,;-2.1,-2.81,;-3.45,-5.12,;-4.78,-5.89,;-2.1,-5.89,;3.23,-1.24,;3.24,-2.78,;4.56,-.47,;5.9,-1.22,;7.22,-.43,;8.71,-.82,;10.55,.02,;11.51,-1.49,;12.75,-2.41,;14.16,-1.8,;10.13,-1.1,;8.19,-1.92,)| Show InChI InChI=1S/C21H33N5O2S/c1-29-10-9-18(21(28)25-13-15-7-5-14(12-22)6-8-15)26-20(27)17-4-2-3-16(11-17)19(23)24/h2-4,11,14-15,18H,5-10,12-13,22H2,1H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097764
(CHEMBL162803 | N-{(S)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CSCC[C@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wU:4.4,(3.81,5.29,;2.48,4.52,;2.48,2.98,;1.15,2.21,;1.15,.67,;-.18,-.1,;-1.51,.65,;-1.53,2.19,;-2.84,-.12,;-4.19,.65,;-5.52,-.12,;-5.52,-1.66,;-4.19,-2.43,;-2.84,-1.66,;-4.19,-3.97,;-5.52,-4.74,;-2.84,-4.74,;2.48,-.1,;2.5,-1.64,;3.81,.67,;5.16,-.08,;6.47,.72,;7.96,.32,;9.81,1.16,;10.76,-.36,;12,-1.27,;13.42,-.66,;9.39,.04,;7.45,-.78,)| Show InChI InChI=1S/C21H33N5O2S/c1-29-10-9-18(21(28)25-13-15-7-5-14(12-22)6-8-15)26-20(27)17-4-2-3-16(11-17)19(23)24/h2-4,11,14-15,18H,5-10,12-13,22H2,1H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.05E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097774
(CHEMBL20912 | N-{[(4-Aminomethyl-cyclohexylmethyl)...)Show SMILES NCC1CCC(CNC(=O)CNC(=O)c2cccc(c2)C(N)=N)CC1 |(12.62,-.24,;11.29,.55,;9.96,-.22,;8.63,.55,;7.28,-.22,;7.29,-1.74,;5.95,-2.51,;4.62,-1.74,;3.28,-2.51,;3.28,-4.05,;1.96,-1.74,;.62,-2.5,;-.71,-1.74,;-.73,-.2,;-2.04,-2.51,;-2.04,-4.07,;-3.36,-4.84,;-4.68,-4.09,;-4.71,-2.53,;-3.37,-1.76,;-6.03,-1.78,;-7.35,-2.57,;-6.05,-.24,;8.63,-2.53,;9.96,-1.76,)| Show InChI InChI=1S/C18H27N5O2/c19-9-12-4-6-13(7-5-12)10-22-16(24)11-23-18(25)15-3-1-2-14(8-15)17(20)21/h1-3,8,12-13H,4-7,9-11,19H2,(H3,20,21)(H,22,24)(H,23,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097760
(CHEMBL423420 | N-{(S)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES NCC1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(c2)C(N)=N)CC1 |wU:10.18,(14.17,-2.22,;12.75,-2.83,;11.53,-1.91,;10.55,-.4,;8.71,-1.24,;7.23,-.84,;5.91,-1.63,;4.56,-.89,;3.24,-1.66,;3.25,-3.2,;1.91,-.89,;1.9,.65,;2.99,1.74,;2.57,3.22,;3.65,4.32,;5.14,3.94,;5.56,2.45,;4.48,1.35,;.57,-1.66,;-.76,-.91,;-.77,.63,;-2.09,-1.68,;-3.45,-.91,;-4.76,-1.69,;-4.76,-3.23,;-3.45,-4,;-2.09,-3.23,;-3.45,-5.54,;-4.76,-6.31,;-2.09,-6.31,;8.2,-2.33,;10.13,-1.52,)| Show InChI InChI=1S/C25H33N5O2/c26-15-18-9-11-19(12-10-18)16-29-25(32)22(13-17-5-2-1-3-6-17)30-24(31)21-8-4-7-20(14-21)23(27)28/h1-8,14,18-19,22H,9-13,15-16,26H2,(H3,27,28)(H,29,32)(H,30,31)/t18?,19?,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097758
(CHEMBL160076 | N-{(S)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CC(C)[C@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wU:3.3,(3.23,3,;1.9,2.22,;.57,2.99,;1.91,.68,;.57,-.09,;-.76,.67,;-.77,2.21,;-2.09,-.1,;-3.45,.67,;-4.76,-.12,;-4.76,-1.66,;-3.45,-2.43,;-2.09,-1.66,;-3.45,-3.97,;-4.76,-4.74,;-2.09,-4.74,;3.24,-.08,;3.25,-1.62,;4.56,.69,;5.91,-.05,;7.23,.74,;8.2,-.75,;10.13,.06,;11.53,-.33,;12.75,-1.26,;14.17,-.64,;10.55,1.17,;8.71,.34,)| Show InChI InChI=1S/C21H33N5O2/c1-13(2)18(21(28)25-12-15-8-6-14(11-22)7-9-15)26-20(27)17-5-3-4-16(10-17)19(23)24/h3-5,10,13-15,18H,6-9,11-12,22H2,1-2H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097777
(CHEMBL350793 | N-{(R)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CC(C)[C@@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wD:3.3,(4.14,2.89,;2.81,2.1,;1.48,2.87,;2.82,.56,;1.48,-.21,;.15,.55,;.14,2.09,;-1.18,-.22,;-2.52,.55,;-3.85,-.23,;-3.85,-1.77,;-2.52,-2.54,;-1.18,-1.77,;-2.52,-4.08,;-3.85,-4.85,;-1.18,-4.85,;4.15,-.19,;4.16,-1.73,;5.47,.58,;6.82,-.17,;8.14,.62,;9.11,-.87,;11.04,-.05,;12.44,-.45,;13.66,-1.38,;15.08,-.75,;11.46,1.05,;9.62,.23,)| Show InChI InChI=1S/C21H33N5O2/c1-13(2)18(21(28)25-12-15-8-6-14(11-22)7-9-15)26-20(27)17-5-3-4-16(10-17)19(23)24/h3-5,10,13-15,18H,6-9,11-12,22H2,1-2H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.62E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097779
(CHEMBL349134 | N-{(R)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES NCC1CCC(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)C(N)=N)CC1 |wD:10.18,(14.17,-2.08,;12.75,-2.71,;11.53,-1.78,;10.55,-.28,;8.71,-1.1,;7.23,-.71,;5.91,-1.5,;4.56,-.75,;3.24,-1.52,;3.25,-3.06,;1.91,-.77,;1.9,.77,;2.99,1.87,;2.57,3.35,;3.65,4.45,;5.14,4.06,;5.56,2.58,;4.48,1.49,;.57,-1.54,;-.76,-.78,;-.77,.76,;-2.09,-1.55,;-3.45,-.78,;-4.76,-1.56,;-4.76,-3.1,;-3.45,-3.87,;-2.09,-3.1,;-3.45,-5.41,;-4.76,-6.18,;-2.09,-6.18,;8.2,-2.2,;10.13,-1.38,)| Show InChI InChI=1S/C25H33N5O2/c26-15-18-9-11-19(12-10-18)16-29-25(32)22(13-17-5-2-1-3-6-17)30-24(31)21-8-4-7-20(14-21)23(27)28/h1-8,14,18-19,22H,9-13,15-16,26H2,(H3,27,28)(H,29,32)(H,30,31)/t18?,19?,22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.74E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097772
(3-Carbamimidoyl-N-[(R)-2-oxo-1-phenyl-2-(4-pyridin...)Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccncc1)c1ccccc1 Show InChI InChI=1S/C25H26N6O2/c26-23(27)19-7-4-8-20(17-19)24(32)29-22(18-5-2-1-3-6-18)25(33)31-15-13-30(14-16-31)21-9-11-28-12-10-21/h1-12,17,22H,13-16H2,(H3,26,27)(H,29,32)/t22-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.78E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50097774
(CHEMBL20912 | N-{[(4-Aminomethyl-cyclohexylmethyl)...)Show SMILES NCC1CCC(CNC(=O)CNC(=O)c2cccc(c2)C(N)=N)CC1 |(12.62,-.24,;11.29,.55,;9.96,-.22,;8.63,.55,;7.28,-.22,;7.29,-1.74,;5.95,-2.51,;4.62,-1.74,;3.28,-2.51,;3.28,-4.05,;1.96,-1.74,;.62,-2.5,;-.71,-1.74,;-.73,-.2,;-2.04,-2.51,;-2.04,-4.07,;-3.36,-4.84,;-4.68,-4.09,;-4.71,-2.53,;-3.37,-1.76,;-6.03,-1.78,;-7.35,-2.57,;-6.05,-.24,;8.63,-2.53,;9.96,-1.76,)| Show InChI InChI=1S/C18H27N5O2/c19-9-12-4-6-13(7-5-12)10-22-16(24)11-23-18(25)15-3-1-2-14(8-15)17(20)21/h1-3,8,12-13H,4-7,9-11,19H2,(H3,20,21)(H,22,24)(H,23,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human trypsin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097779
(CHEMBL349134 | N-{(R)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES NCC1CCC(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)C(N)=N)CC1 |wD:10.18,(14.17,-2.08,;12.75,-2.71,;11.53,-1.78,;10.55,-.28,;8.71,-1.1,;7.23,-.71,;5.91,-1.5,;4.56,-.75,;3.24,-1.52,;3.25,-3.06,;1.91,-.77,;1.9,.77,;2.99,1.87,;2.57,3.35,;3.65,4.45,;5.14,4.06,;5.56,2.58,;4.48,1.49,;.57,-1.54,;-.76,-.78,;-.77,.76,;-2.09,-1.55,;-3.45,-.78,;-4.76,-1.56,;-4.76,-3.1,;-3.45,-3.87,;-2.09,-3.1,;-3.45,-5.41,;-4.76,-6.18,;-2.09,-6.18,;8.2,-2.2,;10.13,-1.38,)| Show InChI InChI=1S/C25H33N5O2/c26-15-18-9-11-19(12-10-18)16-29-25(32)22(13-17-5-2-1-3-6-17)30-24(31)21-8-4-7-20(14-21)23(27)28/h1-8,14,18-19,22H,9-13,15-16,26H2,(H3,27,28)(H,29,32)(H,30,31)/t18?,19?,22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.57E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50097752
(CHEMBL348963 | N-[(R)-(4-Aminomethyl-benzylcarbamo...)Show SMILES NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1 Show InChI InChI=1S/C24H25N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-13,21H,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t21-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Affinity for human thrombin |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097760
(CHEMBL423420 | N-{(S)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES NCC1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(c2)C(N)=N)CC1 |wU:10.18,(14.17,-2.22,;12.75,-2.83,;11.53,-1.91,;10.55,-.4,;8.71,-1.24,;7.23,-.84,;5.91,-1.63,;4.56,-.89,;3.24,-1.66,;3.25,-3.2,;1.91,-.89,;1.9,.65,;2.99,1.74,;2.57,3.22,;3.65,4.32,;5.14,3.94,;5.56,2.45,;4.48,1.35,;.57,-1.66,;-.76,-.91,;-.77,.63,;-2.09,-1.68,;-3.45,-.91,;-4.76,-1.69,;-4.76,-3.23,;-3.45,-4,;-2.09,-3.23,;-3.45,-5.54,;-4.76,-6.31,;-2.09,-6.31,;8.2,-2.33,;10.13,-1.52,)| Show InChI InChI=1S/C25H33N5O2/c26-15-18-9-11-19(12-10-18)16-29-25(32)22(13-17-5-2-1-3-6-17)30-24(31)21-8-4-7-20(14-21)23(27)28/h1-8,14,18-19,22H,9-13,15-16,26H2,(H3,27,28)(H,29,32)(H,30,31)/t18?,19?,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.39E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50097758
(CHEMBL160076 | N-{(S)-1-[(4-Aminomethyl-cyclohexyl...)Show SMILES CC(C)[C@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)NCC1CCC(CN)CC1 |wU:3.3,(3.23,3,;1.9,2.22,;.57,2.99,;1.91,.68,;.57,-.09,;-.76,.67,;-.77,2.21,;-2.09,-.1,;-3.45,.67,;-4.76,-.12,;-4.76,-1.66,;-3.45,-2.43,;-2.09,-1.66,;-3.45,-3.97,;-4.76,-4.74,;-2.09,-4.74,;3.24,-.08,;3.25,-1.62,;4.56,.69,;5.91,-.05,;7.23,.74,;8.2,-.75,;10.13,.06,;11.53,-.33,;12.75,-1.26,;14.17,-.64,;10.55,1.17,;8.71,.34,)| Show InChI InChI=1S/C21H33N5O2/c1-13(2)18(21(28)25-12-15-8-6-14(11-22)7-9-15)26-20(27)17-5-3-4-16(10-17)19(23)24/h3-5,10,13-15,18H,6-9,11-12,22H2,1-2H3,(H3,23,24)(H,25,28)(H,26,27)/t14?,15?,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Prosthetics Molecular Design
Curated by ChEMBL
| Assay Description
Binding affinity against human coagulation factor Xa |
Bioorg Med Chem Lett 11: 733-6 (2001)
BindingDB Entry DOI: 10.7270/Q2M32V0B |
More data for this
Ligand-Target Pair | |
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