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BDBM50126525 2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbamoyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-3-(4-chloro-phenylsulfanyl)-propionic acid cyclohexyl ester::CHEMBL32887

SMILES: Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)OC1CCCCC1)c2=O

InChI Key: InChIKey=WZGMMZMZDWBXJX-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50126525   
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
Prothrombin


(Homo sapiens (Human))		BDBM50126525
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)OC1CCCCC1)c2=O |c:14|
Show InChI InChI=1S/C29H33ClN6O5S/c1-18-19(9-14-25(31)33-18)16-32-26(37)23-8-5-15-34-28(39)35(29(40)36(23)34)24(17-42-22-12-10-20(30)11-13-22)27(38)41-21-6-3-2-4-7-21/h5,8-14,21,23-24H,2-4,6-7,15-17H2,1H3,(H2,31,33)(H,32,37)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 0.0570n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin

Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair