BDBM50085450 (3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-indolizine-3-carboxylic acid 4-carbamimidoyl-benzylamide; hydrochloride::CHEMBL542661

SMILES: C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N

InChI Key: InChIKey=GKFBOXZXQWZDSW-DEYYWGMASA-N

Data: 1 KI  3 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 4 hits for monomerid = 50085450   

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))	BDBM50085450 ((3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-ind...) Show SMILES C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description The compound was evaluated for binding affinity against Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085450 ((3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-ind...) Show SMILES C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against Thrombin				Bioorg Med Chem Lett 12: 2907-11 (2002) BindingDB Entry DOI: 10.7270/Q2ZS2X22
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50085450 ((3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-ind...) Show SMILES C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Concentration required for 50 percent inhibition of Prothrombin				Bioorg Med Chem Lett 10: 243-7 (2000) BindingDB Entry DOI: 10.7270/Q2K9381W
					More data for this Ligand-Target Pair
Coagulation factor VII (Homo sapiens (Human))	BDBM50085450 ((3S,6S,8aS)-6-Hydroxy-6-methyl-5-oxo-octahydro-ind...) Show SMILES C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against Coagulation factor VIIa				Bioorg Med Chem Lett 12: 2907-11 (2002) BindingDB Entry DOI: 10.7270/Q2ZS2X22
					More data for this Ligand-Target Pair