BDBM50073283 4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethylamino]-pyridine-3-sulfonic acid {(S)-1-(4-amino-benzyl)-2-[4-(2-fluoro-ethyl)-piperidin-1-yl]-2-oxo-ethyl}-amide::CHEMBL121423

SMILES: COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1

InChI Key: InChIKey=REIDQXWDPZHENO-WNJJXGMVSA-N

Data: 3 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 3 hits for monomerid = 50073283   

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))	BDBM50073283 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro binding affinity for human thrombin.				Bioorg Med Chem Lett 8: 3583-8 (1999) BindingDB Entry DOI: 10.7270/Q24B30GQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073283 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073283 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair