Marvin 2D Structure

Wt: 398.1 BDBM163674

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Leucine--tRNA ligase (Candida albicans (Ascomycetes))	BDBM163674 (AN2690-AMP) Show SMILES CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C18H18BFN5O4/c1-2-12-14-15(18(27-12)25-8-24-13-16(21)22-7-23-17(13)25)29-19(28-14)11-4-3-10(20)5-9(11)6-26-19/h3-5,7-8,12,14-15,18H,2,6H2,1H3,(H2,21,22,23)/q-1/t12-,14?,15+,18-,19?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	700	n/a	n/a	n/a	8.0	25
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265					Assay Description ITC was performed using LeuRS CP1 domain wild-type, K510E mutant, or K510A mutant against AN2690-AMP at 25 °C by an ITC200 system (MicroCal, GE Healt...				ACS Chem Biol 10: 2277-85 (2015) Article DOI: 10.1021/acschembio.5b00291 BindingDB Entry DOI: 10.7270/Q29Z93N7
					More data for this Ligand-Target Pair
Leucine--tRNA ligase [A132I,E138V,K510A,I952T] (Candida albicans (Ascomycetes))	BDBM163674 (AN2690-AMP) Show SMILES CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C18H18BFN5O4/c1-2-12-14-15(18(27-12)25-8-24-13-16(21)22-7-23-17(13)25)29-19(28-14)11-4-3-10(20)5-9(11)6-26-19/h3-5,7-8,12,14-15,18H,2,6H2,1H3,(H2,21,22,23)/q-1/t12-,14?,15+,18-,19?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.60E+4	n/a	n/a	n/a	8.0	25
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265					Assay Description ITC was performed using LeuRS CP1 domain wild-type, K510E mutant, or K510A mutant against AN2690-AMP at 25 °C by an ITC200 system (MicroCal, GE Healt...				ACS Chem Biol 10: 2277-85 (2015) Article DOI: 10.1021/acschembio.5b00291 BindingDB Entry DOI: 10.7270/Q29Z93N7
					More data for this Ligand-Target Pair
Leucine--tRNA ligase [A132I,E138V,K510E,I952T] (Candida albicans (Ascomycetes))	BDBM163674 (AN2690-AMP) Show SMILES CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C18H18BFN5O4/c1-2-12-14-15(18(27-12)25-8-24-13-16(21)22-7-23-17(13)25)29-19(28-14)11-4-3-10(20)5-9(11)6-26-19/h3-5,7-8,12,14-15,18H,2,6H2,1H3,(H2,21,22,23)/q-1/t12-,14?,15+,18-,19?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.10E+4	n/a	n/a	n/a	8.0	25
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265					Assay Description ITC was performed using LeuRS CP1 domain wild-type, K510E mutant, or K510A mutant against AN2690-AMP at 25 °C by an ITC200 system (MicroCal, GE Healt...				ACS Chem Biol 10: 2277-85 (2015) Article DOI: 10.1021/acschembio.5b00291 BindingDB Entry DOI: 10.7270/Q29Z93N7
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this search

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
Leucyl-tRNA synthetase (LeuRS) (Candida albicans (Ascomycetes))	BDBM163674 (AN2690-AMP)	GoogleScholar PDB	PC cid PC sid		-35	29.8	-4.20	6.13	8	25
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265					ACS Chem Biol 10: 2277-85 (2015)
Leucyl-tRNA synthetase K510E mutant (K510E) (Candida albicans (Ascomycetes))	BDBM163674 (AN2690-AMP)	GoogleScholar PDB	PC cid PC sid		-27	20.0	-6.30	4.73	8	25
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265					ACS Chem Biol 10: 2277-85 (2015)
Leucyl-tRNA synthetase K510A mutant (K510A) (Candida albicans (Ascomycetes))	BDBM163674 (AN2690-AMP)	GoogleScholar PDB	PC cid PC sid		-25	17.9	-6.30	4.38	8	25
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265					ACS Chem Biol 10: 2277-85 (2015)