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BDBM50112514 3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine::CHEMBL24565

SMILES: CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC(C)=Cc1cccc(N)c1

InChI Key: InChIKey=LGUMIBZFRCAMKL-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 = 50112514   
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
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50112514
PNG
(3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-ylo...)
Show SMILES CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC(C)=Cc1cccc(N)c1
Show InChI InChI=1S/C26H33N5O/c1-4-26-29-24-16-23(32-22-10-12-30(13-11-22)19(3)27)8-9-25(24)31(26)17-18(2)14-20-6-5-7-21(28)15-20/h5-9,14-16,22,27H,4,10-13,17,28H2,1-3H3
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PC cid
PC sid
UniChem

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Article
PubMed
0.310n/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
Trypsin-1


(Homo sapiens (human))
BDBM50112514
PNG
(3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-ylo...)
Show SMILES CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC(C)=Cc1cccc(N)c1
Show InChI InChI=1S/C26H33N5O/c1-4-26-29-24-16-23(32-22-10-12-30(13-11-22)19(3)27)8-9-25(24)31(26)17-18(2)14-20-6-5-7-21(28)15-20/h5-9,14-16,22,27H,4,10-13,17,28H2,1-3H3
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Article
PubMed
6.90n/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))
BDBM50112514
PNG
(3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-ylo...)
Show SMILES CCc1nc2cc(OC3CCN(CC3)C(C)=N)ccc2n1CC(C)=Cc1cccc(N)c1
Show InChI InChI=1S/C26H33N5O/c1-4-26-29-24-16-23(32-22-10-12-30(13-11-22)19(3)27)8-9-25(24)31(26)17-18(2)14-20-6-5-7-21(28)15-20/h5-9,14-16,22,27H,4,10-13,17,28H2,1-3H3
PDB

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Article
PubMed
>5.00E+3n/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