BDBM50034573 CHEMBL291261::Peptide boronate

SMILES: CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=MERYTOPZZMIEFD-UCQJWODQSA-N

Data: 11 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 11 hits for monomerid = 50034573   

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))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against alpha thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against gamma thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Trypsin (Bos taurus (bovine))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against Trypsin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Alpha-chymotrypsin (Bos taurus (bovine))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against Chymotrypsin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Plasminogen (Homo sapiens (Human))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against plasmin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Cathepsin G (Homo sapiens (Human))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	44.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against cathepsin G				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Pancreatic elastase (Sus scrofa)	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	59.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity of the compound towards porcine pancreatic elastase				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Kallikrein-1 (KLK1) (Homo sapiens (Human))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against kallikrein				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against Urokinase plasminogen activator				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Plasminogen (Homo sapiens (Human))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against Plasmin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50034573 (CHEMBL291261 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair