BDBM50126508 2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-3-(3,4-dichloro-phenylsulfanyl)-propionic acid methyl ester::CHEMBL284756

SMILES: COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O

InChI Key: InChIKey=XSGGCMYYBRNNFE-LSKGEHDVSA-N

Data: 1 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 1 hit for monomerid = 50126508   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50126508 (2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...) Show SMILES COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:27.27,wD:30.31,c:21,(-3.9,4.43,;-3.13,3.1,;-1.59,3.1,;-.82,4.43,;-.82,1.75,;-1.59,.42,;-3.13,.42,;-3.91,-.91,;-3.13,-2.24,;-3.9,-3.57,;-5.45,-3.57,;-6.22,-4.91,;-6.21,-2.24,;-7.76,-2.22,;-5.44,-.89,;.72,1.75,;1.63,3,;1.15,4.47,;3.1,2.52,;4.43,3.29,;5.77,2.52,;5.77,.97,;4.43,.2,;4.43,-1.34,;3.1,-2.11,;5.77,-2.11,;7.1,-1.34,;8.45,-2.11,;9.78,-1.34,;11.11,-2.12,;11.09,-3.66,;12.44,-4.42,;9.76,-4.42,;8.43,-3.65,;3.1,.97,;1.63,.51,;1.15,-.96,)| Show InChI InChI=1S/C24H29Cl2N5O5S/c1-36-22(33)20(13-37-16-8-9-17(25)18(26)11-16)30-23(34)29-10-2-3-19(31(29)24(30)35)21(32)28-12-14-4-6-15(27)7-5-14/h2-3,8-9,11,14-15,19-20H,4-7,10,12-13,27H2,1H3,(H,28,32)/t14-,15-,19?,20?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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