BDBM50096623 3-(4-Amino-cyclohexyl)-2-oxo-3-[(4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-propionic acid methyl ester::CHEMBL3084833

SMILES: [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(=O)OC

InChI Key: InChIKey=CSWAPTOETZRDAJ-VMFLAXOASA-N

Data: 1 KI

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50096623   

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))	BDBM50096623 (3-(4-Amino-cyclohexyl)-2-oxo-3-[(4-oxo-2-phenylmet...) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(=O)OC |wU:4.23,28.31,1.0,wD:25.27,(3.92,9.02,;3.92,7.48,;5.38,7.95,;6.28,6.69,;5.38,5.45,;3.92,5.93,;2.59,5.15,;2.59,3.6,;1.25,5.93,;1.25,7.48,;2.59,8.23,;-.09,8.23,;-.87,6.9,;.66,9.6,;-1.43,9.02,;-1.45,10.56,;-2.79,11.34,;-2.79,12.91,;-1.45,13.66,;-.11,12.91,;-.11,11.34,;5.84,3.98,;4.82,2.84,;7.33,3.65,;7.81,2.16,;6.77,1.02,;5.28,1.36,;4.24,.22,;4.72,-1.24,;3.7,-2.39,;6.21,-1.58,;7.25,-.42,;9.3,1.85,;10.34,2.98,;9.81,.32,;8.66,-.81,;11.36,-.02,;11.85,-1.53,)| Show InChI InChI=1S/C25H34N4O7S/c1-36-25(33)23(31)22(17-7-9-18(26)10-8-17)27-24(32)20-12-11-19-13-28(14-21(30)29(19)20)37(34,35)15-16-5-3-2-4-6-16/h2-6,17-20,22H,7-15,26H2,1H3,(H,27,32)/t17-,18-,19-,20-,22?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity of the compound against human alpha thrombin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
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