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BDBM50113786 4-{2-[1-(2-Amino-3-phenyl-propionyl)-piperidin-2-yl]-ethoxy}-piperidine-1-carboxamidine::CHEMBL313788

SMILES: N[C@H](Cc1ccccc1)C(=O)N1CCCCC1CCOC1CCN(CC1)C(N)=N

InChI Key: InChIKey=PANTUTJARLKRJF-ROPPNANJSA-N

Data: 2 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50113786   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50113786
PNG
(4-{2-[1-(2-Amino-3-phenyl-propionyl)-piperidin-2-y...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCCC1CCOC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H35N5O2/c23-20(16-17-6-2-1-3-7-17)21(28)27-12-5-4-8-18(27)11-15-29-19-9-13-26(14-10-19)22(24)25/h1-3,6-7,18-20H,4-5,8-16,23H2,(H3,24,25)/t18?,20-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
56n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113786
PNG
(4-{2-[1-(2-Amino-3-phenyl-propionyl)-piperidin-2-y...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCCC1CCOC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H35N5O2/c23-20(16-17-6-2-1-3-7-17)21(28)27-12-5-4-8-18(27)11-15-29-19-9-13-26(14-10-19)22(24)25/h1-3,6-7,18-20H,4-5,8-16,23H2,(H3,24,25)/t18?,20-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human trypsin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair