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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 or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 163674   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Leucyl-tRNA synthetase (LeuRS)


(Candida albicans (Ascomycetes))
BDBM163674
PNG
(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
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 700n/an/an/a8.025



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
Leucyl-tRNA synthetase K510A mutant (K510A)


(Candida albicans (Ascomycetes))
BDBM163674
PNG
(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
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.60E+4n/an/an/a8.025



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
Leucyl-tRNA synthetase K510E mutant (K510E)


(Candida albicans (Ascomycetes))
BDBM163674
PNG
(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
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.10E+4n/an/an/a8.025



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

Found 3 hits for monomerid = 163674
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Leucyl-tRNA synthetase (LeuRS)

(Candida albicans (Ascomycetes))
BDBM163674
JPEG
(AN2690-AMP)
GoogleScholar
PDB
PC cid
PC sid
-8.367.12-1.006.13825



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
JPEG
(AN2690-AMP)
GoogleScholar
PDB
PC cid
PC sid
-6.454.77-1.504.73825



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
JPEG
(AN2690-AMP)
GoogleScholar
PDB
PC cid
PC sid
-5.974.27-1.504.38825



Grenoble Outstation and Unit of Virus Host-Cell Interactions, UJF-EMBL-CNRS, UMI 3265





ACS Chem Biol 10: 2277-85 (2015)