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2 similar compounds to monomer 50097754

Compile data set for download or QSAR
Wt: 468.5
BDBM50097771
Wt: 454.5
BDBM50097775

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50097771,50097775   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM50097771
PNG
(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
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13n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor Xa


Bioorg Med Chem Lett 11: 733-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00042-7
BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50097771
PNG
(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
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16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50097771
PNG
(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
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16n/an/an/an/an/an/an/an/a



Protherics Molecular Design

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Coagulation factor Xa (fXa)


J Med Chem 45: 1221-32 (2002)


Article DOI: 10.1021/jm010944e
BindingDB Entry DOI: 10.7270/Q2319V5W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50097775
PNG
(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
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30n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor Xa


Bioorg Med Chem Lett 11: 733-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00042-7
BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50097771
PNG
(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
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320n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human trypsin


Bioorg Med Chem Lett 11: 733-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00042-7
BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50097775
PNG
(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
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650n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human trypsin


Bioorg Med Chem Lett 11: 733-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00042-7
BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM50097771
PNG
(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
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980n/an/an/an/an/an/an/an/a



Protherics Molecular Design

Curated by ChEMBL


Assay Description
Inhibitory concentration against bovine trypsin


J Med Chem 45: 1221-32 (2002)


Article DOI: 10.1021/jm010944e
BindingDB Entry DOI: 10.7270/Q2319V5W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50097771
PNG
(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
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1.26E+3n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Affinity for human thrombin


Bioorg Med Chem Lett 11: 733-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00042-7
BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50097775
PNG
(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
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1.35E+3n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Affinity for human thrombin


Bioorg Med Chem Lett 11: 733-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00042-7
BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair