BDBM26142 (2-phenylethyl)boranediol::Alkylboronic Acid, 21

SMILES: OB(O)CCc1ccccc1

InChI Key: InChIKey=VPRUMANMDWQMNF-UHFFFAOYSA-N

Data: 9 KI  1 IC50

PDB links: 1 PDB ID matches this monomer. 8 PDB IDs contain this monomer as substructures. 8 PDB IDs contain inhibitors having a similarity of 90% to 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 11 hits for monomerid = 26142   

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
Alpha-chymotrypsin (Bos taurus (bovine))	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant of the compound was determined against Chymotrypsinogen				Bioorg Med Chem Lett 2: 1391-1394 (1992) Article DOI: 10.1016/S0960-894X(00)80519-3 BindingDB Entry DOI: 10.7270/Q23T9H47
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.14E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem Lett 19: 2642-5 (2009) Article DOI: 10.1016/j.bmcl.2009.03.147 BindingDB Entry DOI: 10.7270/Q27D2V4T
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.79E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem Lett 19: 2642-5 (2009) Article DOI: 10.1016/j.bmcl.2009.03.147 BindingDB Entry DOI: 10.7270/Q27D2V4T
					More data for this Ligand-Target Pair
Beta-lactamase (TEM-1) (Escherichia coli)	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article	2.98E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli				Bioorg Med Chem Lett 4: 1229-1234 (1994) Article DOI: 10.1016/S0960-894X(01)80336-X BindingDB Entry DOI: 10.7270/Q2W9595N
					More data for this Ligand-Target Pair
Subtilisin (Bacillus lentus)	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article	9.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin BL M222S-mutated enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
					More data for this Ligand-Target Pair
Subtilisin (Bacillus lentus)	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article	2.41E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin BL M222C-mutated enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
					More data for this Ligand-Target Pair
Subtilisin (Bacillus licheniformis)	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article	2.57E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin Carlsberg enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
					More data for this Ligand-Target Pair
beta-Carbonic Anhydrase (Candida albicans (Yeast))	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.12E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of Candida albicans recombinant Carbonic anhydrase preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem Lett 19: 2642-5 (2009) Article DOI: 10.1016/j.bmcl.2009.03.147 BindingDB Entry DOI: 10.7270/Q27D2V4T
					More data for this Ligand-Target Pair
Subtilisin (Bacillus lentus)	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article	8.01E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Subtilisin BL wild type enzyme from B. lentus				Bioorg Med Chem Lett 6: 2501-2506 (1996) Article DOI: 10.1016/0960-894X(96)00466-0 BindingDB Entry DOI: 10.7270/Q2X34XFJ
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (aa 30-579) (Rattus norvegicus (rat))	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	7.4	37
University of Oxford					Assay Description [3H]Ethanolamine produced from [3H]AEA hydrolysis was used to calculate FAAH activity and was measured by scintillation counting of the aqueous phase...				J Med Chem 51: 7057-60 (2008) Article DOI: 10.1021/jm801051t BindingDB Entry DOI: 10.7270/Q25D8Q58
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM26142 ((2-phenylethyl)boranediol | Alkylboronic Acid, 21) Show SMILES OB(O)CCc1ccccc1 Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford					Assay Description The endpoint enzymatic assay was developed to quantify human recombinant MGL activity with 2-AG. The formation of arachidonic acid and depletion of ...				J Med Chem 51: 7057-60 (2008) Article DOI: 10.1021/jm801051t BindingDB Entry DOI: 10.7270/Q25D8Q58
					More data for this Ligand-Target Pair