BindingDB logo
myBDB logout

BDBM50112513 4-Amino-2-(3-{2-ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenol::CHEMBL25068

SMILES: CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC=Cc1cc(N)ccc1O

InChI Key: InChIKey=PDOXJLINLNULDP-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50112513   
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
Trypsin-1


(Homo sapiens (human))
BDBM50112513
PNG
(4-Amino-2-(3-{2-ethyl-5-[1-(1-imino-ethyl)-piperid...)
Show SMILES CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC=Cc1cc(N)ccc1O
Show InChI InChI=1S/C25H31N5O2/c1-3-25-28-22-16-21(32-20-10-13-29(14-11-20)17(2)26)7-8-23(22)30(25)12-4-5-18-15-19(27)6-9-24(18)31/h4-9,15-16,20,26,31H,3,10-14,27H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
120n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the selectivity against trypsin (Trp)


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112513
PNG
(4-Amino-2-(3-{2-ethyl-5-[1-(1-imino-ethyl)-piperid...)
Show SMILES CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC=Cc1cc(N)ccc1O
Show InChI InChI=1S/C25H31N5O2/c1-3-25-28-22-16-21(32-20-10-13-29(14-11-20)17(2)26)7-8-23(22)30(25)12-4-5-18-15-19(27)6-9-24(18)31/h4-9,15-16,20,26,31H,3,10-14,27H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
610n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the selectivity against thrombin (IIa)


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50112513
PNG
(4-Amino-2-(3-{2-ethyl-5-[1-(1-imino-ethyl)-piperid...)
Show SMILES CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC=Cc1cc(N)ccc1O
Show InChI InChI=1S/C25H31N5O2/c1-3-25-28-22-16-21(32-20-10-13-29(14-11-20)17(2)26)7-8-23(22)30(25)12-4-5-18-15-19(27)6-9-24(18)31/h4-9,15-16,20,26,31H,3,10-14,27H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibitory potency against Coagulation factor Xa


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair