BDBM50432209 BIBR-1048::BIBR-1048-BS-RS1::DABIGATRAN ETEXILATE::Pradaxa

SMILES: CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1

InChI Key: InChIKey=KSGXQBZTULBEEQ-UHFFFAOYSA-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 = 50432209   

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))	BDBM50432209 (BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...) Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1 |w:9.8| Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 23: 2089-92 (2013) Article DOI: 10.1016/j.bmcl.2013.01.126 BindingDB Entry DOI: 10.7270/Q2HH6MF0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50432209 (BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...) Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1 |w:9.8| Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substrate by chromogenic assay				Bioorg Med Chem 24: 73-84 (2016) Article DOI: 10.1016/j.bmc.2015.11.025 BindingDB Entry DOI: 10.7270/Q2X92F8T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50432209 (BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...) Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1 |w:9.8| Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substrate by chromogenic assay				Bioorg Med Chem 24: 73-84 (2016) Article DOI: 10.1016/j.bmc.2015.11.025 BindingDB Entry DOI: 10.7270/Q2X92F8T
					More data for this Ligand-Target Pair
Thrombin (Oryctolagus cuniculus)	BDBM50432209 (BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...) Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1 |w:9.8| Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	554	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of rabbit thrombin-induced platelet aggregation in rabbit platelet-rich plasma preincubated with rabbit liver microsomes for 4 hrs followe...				Bioorg Med Chem 25: 458-470 (2017) Article DOI: 10.1016/j.bmc.2016.11.012 BindingDB Entry DOI: 10.7270/Q21J9CSQ
					More data for this Ligand-Target Pair