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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Aminodeoxychorismate lyase' AND taxid = 83333   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Aminodeoxychorismate lyase


(Escherichia coli (strain K12))
BDBM50200013
PNG
(2-(3-(((S)-6-((S)-1-amino-3-(3-chlorophenyl)-1-oxo...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(O)=O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C32H34ClN5O10/c1-18-11-12-23(27(28(18)41)38(46)47)31(44)36-24(32(45)37-25(29(34)42)15-19-6-4-8-21(33)14-19)10-2-3-13-35-30(43)20-7-5-9-22(16-20)48-17-26(39)40/h4-9,11-12,14,16,24-25,41H,2-3,10,13,15,17H2,1H3,(H2,34,42)(H,35,43)(H,36,44)(H,37,45)(H,39,40)/t24-,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
7.70E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 ADCS by spectrophotometry


J Med Chem 53: 3718-29 (2010)

More data for this
Ligand-Target Pair
Aminodeoxychorismate lyase


(Escherichia coli (strain K12))
BDBM50317147
PNG
(2-(3-(-(S)-5-((S)-1-Amino-3-(3-chlorophenyl)-1-oxo...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(O)=O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C31H32ClN5O10/c1-17-10-11-22(26(27(17)40)37(45)46)30(43)35-23(31(44)36-24(28(33)41)14-18-5-2-7-20(32)13-18)9-4-12-34-29(42)19-6-3-8-21(15-19)47-16-25(38)39/h2-3,5-8,10-11,13,15,23-24,40H,4,9,12,14,16H2,1H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,44)(H,38,39)/t23-,24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 ADCS by spectrophotometry


J Med Chem 53: 3718-29 (2010)

More data for this
Ligand-Target Pair
Aminodeoxychorismate lyase


(Escherichia coli (strain K12))
BDBM50317149
PNG
(2-(3-(3-((R)-3-((S)-1-Amino-3-(3-chlorophenyl)-1-o...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CSCCCNC(=O)c2cccc(OCC(O)=O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C32H34ClN5O10S/c1-18-9-10-23(27(28(18)41)38(46)47)31(44)37-25(32(45)36-24(29(34)42)14-19-5-2-7-21(33)13-19)17-49-12-4-11-35-30(43)20-6-3-8-22(15-20)48-16-26(39)40/h2-3,5-10,13,15,24-25,41H,4,11-12,14,16-17H2,1H3,(H2,34,42)(H,35,43)(H,36,45)(H,37,44)(H,39,40)/t24-,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
2.50E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 ADCS by spectrophotometry


J Med Chem 53: 3718-29 (2010)

More data for this
Ligand-Target Pair
Aminodeoxychorismate lyase


(Escherichia coli (strain K12))
BDBM50317150
PNG
(CHEMBL1088356 | N-((S)-6-Amino-1-((S)-1-amino-3-(3...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C23H28ClN5O6/c1-13-8-9-16(19(20(13)30)29(34)35)22(32)27-17(7-2-3-10-25)23(33)28-18(21(26)31)12-14-5-4-6-15(24)11-14/h4-6,8-9,11,17-18,30H,2-3,7,10,12,25H2,1H3,(H2,26,31)(H,27,32)(H,28,33)/t17-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
5.70E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 ADCS by spectrophotometry


J Med Chem 53: 3718-29 (2010)

More data for this
Ligand-Target Pair
Aminodeoxychorismate lyase


(Escherichia coli (strain K12))
BDBM50317148
PNG
(CHEMBL1094717 | N-((S)-1-((S)-1-Amino-3-(3-chlorop...)
Show SMILES C[C@H](NC(=O)c1ccc(C)c(O)c1[N+]([O-])=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O
Show InChI InChI=1S/C20H21ClN4O6/c1-10-6-7-14(16(17(10)26)25(30)31)20(29)23-11(2)19(28)24-15(18(22)27)9-12-4-3-5-13(21)8-12/h3-8,11,15,26H,9H2,1-2H3,(H2,22,27)(H,23,29)(H,24,28)/t11-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
6.80E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 ADCS by spectrophotometry


J Med Chem 53: 3718-29 (2010)

More data for this
Ligand-Target Pair