BDBM163674 AN2690-AMP

SMILES CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12

InChI Key InChIKey=WTUJYZMKPXKECI-TZVUDSRHSA-N

Data  3 Kd  3 ITC

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 163674   

TargetLeucine--tRNA ligase(Candida albicans (Ascomycetes))
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265

LigandPNGBDBM163674(AN2690-AMP)
Show SMILES CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12
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
Affinity DataKd:  700nMpH: 8.0 T: 2°CAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLeucine--tRNA ligase [A132I,E138V,K510A,I952T](Candida albicans (Ascomycetes))
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265

LigandPNGBDBM163674(AN2690-AMP)
Show SMILES CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12
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
Affinity DataKd:  4.60E+4nMpH: 8.0 T: 2°CAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLeucine--tRNA ligase [A132I,E138V,K510E,I952T](Candida albicans (Ascomycetes))
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265

LigandPNGBDBM163674(AN2690-AMP)
Show SMILES CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12
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
Affinity DataKd:  2.10E+4nMpH: 8.0 T: 2°CAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid

Activity Spreadsheet -- ITC Data from BindingDB

Found 3 hits for monomerid = 163674   

CellLeucyl-tRNA synthetase (LeuRS)(Candida albicans (Ascomycetes))
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265

SyringePNGBDBM163674(AN2690-AMP)
ITC DataΔG°: -8.36kcal/mole −TΔS°: 7.12kcal/mole ΔH°: -1.00kcal/mole logk: 1.36E+6
pH: 8.0 T: 25.00°C 
Syringe InfoPC cidPC sid
CellLeucyl-tRNA synthetase K510E mutant (K510E)(Candida albicans (Ascomycetes))
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265

SyringePNGBDBM163674(AN2690-AMP)
ITC DataΔG°: -6.45kcal/mole −TΔS°: 4.77kcal/mole ΔH°: -1.50kcal/mole logk: 5.38E+4
pH: 8.0 T: 25.00°C 
Syringe InfoPC cidPC sid
CellLeucyl-tRNA synthetase K510A mutant (K510A)(Candida albicans (Ascomycetes))
Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265

SyringePNGBDBM163674(AN2690-AMP)
ITC DataΔG°: -5.97kcal/mole −TΔS°: 4.27kcal/mole ΔH°: -1.50kcal/mole logk: 2.40E+4
pH: 8.0 T: 25.00°C 
Syringe InfoPC cidPC sid