BDBM50068982 CHEMBL3403479

SMILES: CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O

InChI Key: InChIKey=KAQSSNYVMPKBOO-UHFFFAOYSA-N

Data: 4 KI

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 50068982   

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
Coagulation factor VII (Homo sapiens (Human))	BDBM50068982 (CHEMBL3403479) Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb R&D Curated by ChEMBL					Assay Description Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate				Bioorg Med Chem Lett 25: 2169-73 (2015) Article DOI: 10.1016/j.bmcl.2015.03.062 BindingDB Entry DOI: 10.7270/Q2GQ70FP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin (Homo sapiens (Human))	BDBM50068982 (CHEMBL3403479) Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb R&D Curated by ChEMBL					Assay Description Inhibition of trypsin (unknown origin)				Bioorg Med Chem Lett 25: 2169-73 (2015) Article DOI: 10.1016/j.bmcl.2015.03.062 BindingDB Entry DOI: 10.7270/Q2GQ70FP
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50068982 (CHEMBL3403479) Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb R&D Curated by ChEMBL					Assay Description Inhibition of factor 2a (unknown origin)				Bioorg Med Chem Lett 25: 2169-73 (2015) Article DOI: 10.1016/j.bmcl.2015.03.062 BindingDB Entry DOI: 10.7270/Q2GQ70FP
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50068982 (CHEMBL3403479) Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.33E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb R&D Curated by ChEMBL					Assay Description Inhibition of factor 10a (unknown origin)				Bioorg Med Chem Lett 25: 2169-73 (2015) Article DOI: 10.1016/j.bmcl.2015.03.062 BindingDB Entry DOI: 10.7270/Q2GQ70FP
					More data for this Ligand-Target Pair