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BDBM50107064 (6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(N-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide::4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE::CHEMBL18136

SMILES: ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1

InChI Key: InChIKey=DHTSUHWLPAEEQB-OALUTQOASA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50107064   
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


(Rattus norvegicus)		BDBM50107064
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1
PDB
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PC cid
PC sid
UniChem

Similars
PubMed
 14n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin

Bioorg Med Chem Lett 11: 3161-4 (2001)


BindingDB Entry DOI: 10.7270/Q2JM28XZ
More data for this
Ligand-Target Pair