BDBM50172726 CHEMBL3809352

SMILES: C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2

InChI Key: InChIKey=XQDFKGVDOCCXNS-SMFUYQKNSA-N

Data: 6 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 6 hits for monomerid = 50172726   

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
Kallikrein-1 (KLK1) (Homo sapiens (Human))	BDBM50172726 (CHEMBL3809352) Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate				J Med Chem 59: 4007-18 (2016) BindingDB Entry DOI: 10.7270/Q2B56MNP
					More data for this Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa) (Homo sapiens (Human))	BDBM50172726 (CHEMBL3809352) Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins				J Med Chem 59: 4007-18 (2016) BindingDB Entry DOI: 10.7270/Q2B56MNP
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50172726 (CHEMBL3809352) Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of purified human trypsin after 30 to 60 mins				J Med Chem 59: 4007-18 (2016) BindingDB Entry DOI: 10.7270/Q2B56MNP
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50172726 (CHEMBL3809352) Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins				J Med Chem 59: 4007-18 (2016) BindingDB Entry DOI: 10.7270/Q2B56MNP
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50172726 (CHEMBL3809352) Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of purified human thrombin after 30 to 60 mins				J Med Chem 59: 4007-18 (2016) BindingDB Entry DOI: 10.7270/Q2B56MNP
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50172726 (CHEMBL3809352) Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of purified human factor 11a after 30 to 60 mins				J Med Chem 59: 4007-18 (2016) BindingDB Entry DOI: 10.7270/Q2B56MNP
					More data for this Ligand-Target Pair