BDBM12586 (2R,3S)-3-amino-2-hydroxy-N-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido::CHEMBL379692::N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE::methoxy-trimethyl benzenesulfonamide analogue 4

SMILES: COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc1ccccc1

InChI Key: InChIKey=HORGTFOBJRCVMO-ZWKOTPCHSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 = 12586   

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))	BDBM12586 ((2R,3S)-3-amino-2-hydroxy-N-(4-methoxy-2,3,6-trime...) Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc1ccccc1 |r| Show InChI InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Astex Therapeutics Ltd. Curated by ChEMBL					Assay Description Inhibition of thrombin				J Med Chem 51: 3661-80 (2008) Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM12586 ((2R,3S)-3-amino-2-hydroxy-N-(4-methoxy-2,3,6-trime...) Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc1ccccc1 |r| Show InChI InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	8.0	22
Astex					Assay Description The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...				J Med Chem 49: 1346-55 (2006) Article DOI: 10.1021/jm050850v BindingDB Entry DOI: 10.7270/Q20863J2
					More data for this Ligand-Target Pair				3D Structure (crystal)