BDBM50096624 3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-propionic acid butyl ester::CHEMBL3084831

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)OCCCC

InChI Key: InChIKey=ZAXAEIBEVRYJIB-JUVUMTHASA-N

Data: 2 IC50

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 2 hits for monomerid = 50096624   

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
Trypsin-1 (Homo sapiens (Human))	BDBM50096624 (3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-...) 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)OCCCC |wU:4.23,28.31,1.0,wD:25.27,(5.81,1.36,;5.81,-.19,;7.28,.28,;8.19,-.97,;7.28,-2.21,;5.81,-1.74,;4.47,-2.51,;4.47,-4.05,;3.14,-1.74,;3.14,-.19,;4.47,.58,;1.78,.58,;1.01,-.77,;2.56,1.93,;.45,1.35,;.43,2.89,;-.9,3.66,;-.9,5.21,;.43,6,;1.76,5.21,;1.76,3.66,;7.75,-3.68,;6.72,-4.82,;9.24,-4.01,;9.73,-5.48,;8.68,-6.62,;7.19,-6.29,;6.16,-7.42,;6.62,-8.88,;5.6,-10.04,;8.12,-9.22,;9.15,-8.07,;11.23,-5.81,;12.26,-4.68,;11.7,-7.28,;10.55,-8.31,;13.1,-7.91,;13.24,-9.45,;14.64,-10.09,;14.81,-11.63,;16.21,-12.26,)| Show InChI InChI=1S/C28H40N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,20-23,25H,2-3,9-18,29H2,1H3,(H,30,35)/t20-,21-,22-,23-,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity against human alpha trypsin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50096624 (3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-...) 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)OCCCC |wU:4.23,28.31,1.0,wD:25.27,(5.81,1.36,;5.81,-.19,;7.28,.28,;8.19,-.97,;7.28,-2.21,;5.81,-1.74,;4.47,-2.51,;4.47,-4.05,;3.14,-1.74,;3.14,-.19,;4.47,.58,;1.78,.58,;1.01,-.77,;2.56,1.93,;.45,1.35,;.43,2.89,;-.9,3.66,;-.9,5.21,;.43,6,;1.76,5.21,;1.76,3.66,;7.75,-3.68,;6.72,-4.82,;9.24,-4.01,;9.73,-5.48,;8.68,-6.62,;7.19,-6.29,;6.16,-7.42,;6.62,-8.88,;5.6,-10.04,;8.12,-9.22,;9.15,-8.07,;11.23,-5.81,;12.26,-4.68,;11.7,-7.28,;10.55,-8.31,;13.1,-7.91,;13.24,-9.45,;14.64,-10.09,;14.81,-11.63,;16.21,-12.26,)| Show InChI InChI=1S/C28H40N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,20-23,25H,2-3,9-18,29H2,1H3,(H,30,35)/t20-,21-,22-,23-,25?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	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
					More data for this Ligand-Target Pair