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BDBM50113796 CHEMBL418923::S-4-{2-[2-(1-Carbamimidoyl-piperidin-4-yloxy)-ethyl]-piperidin-1-yl}-3-(1-ethyl-propylamino)-4-oxo-butyric acid

SMILES: CCC(CC)N[C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N

InChI Key: InChIKey=BIUVZUVHMAGFKE-HKUYNNGSSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50113796   
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))
BDBM50113796
PNG
(CHEMBL418923 | S-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES CCC(CC)N[C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H41N5O4/c1-3-16(4-2)25-19(15-20(28)29)21(30)27-11-6-5-7-17(27)10-14-31-18-8-12-26(13-9-18)22(23)24/h16-19,25H,3-15H2,1-2H3,(H3,23,24)(H,28,29)/t17-,19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
9.80n/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))
BDBM50113796
PNG
(CHEMBL418923 | S-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES CCC(CC)N[C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H41N5O4/c1-3-16(4-2)25-19(15-20(28)29)21(30)27-11-6-5-7-17(27)10-14-31-18-8-12-26(13-9-18)22(23)24/h16-19,25H,3-15H2,1-2H3,(H3,23,24)(H,28,29)/t17-,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
1.40E+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