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Compile Data Set for Download or QSAR

Found 6 hits of ki for UniProtKB: P39045   
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
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337102
PNG
((S)-1-(2-(Diphenylmethyl)benzamido)ethaneboronate ...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O |r|
Show InChI InChI=1S/C22H22BNO3/c1-16(23(26)27)24-22(25)20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21,26-27H,1H3,(H,24,25)/t16-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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

Similars

Article
PubMed
63n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)


Article DOI: 10.1021/ml100260x
BindingDB Entry DOI: 10.7270/Q25H7GJZ
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337101
PNG
((S)-1-(2-(Naphthalen-2-ylcarbonyl)benzamido)ethane...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O |r|
Show InChI InChI=1S/C20H18BNO4/c1-13(21(25)26)22-20(24)18-9-5-4-8-17(18)19(23)16-11-10-14-6-2-3-7-15(14)12-16/h2-13,25-26H,1H3,(H,22,24)/t13-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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

Similars

Article
PubMed
105n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)


Article DOI: 10.1021/ml100260x
BindingDB Entry DOI: 10.7270/Q25H7GJZ
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50385268
PNG
(CHEMBL2035292)
Show SMILES OB(O)CNC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C8H9BN2O5/c12-8(10-5-9(13)14)6-3-1-2-4-7(6)11(15)16/h1-4,13-14H,5H2,(H,10,12)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
360n/an/an/an/an/an/an/an/a



Universit£ de Li£ge

Curated by ChEMBL


Assay Description
Binding affinity to Actinomadura sp. R39 PBP


Bioorg Med Chem 20: 3915-24 (2012)


Article DOI: 10.1016/j.bmc.2012.04.018
BindingDB Entry DOI: 10.7270/Q200034N
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50385267
PNG
(CHEMBL2035284)
Show SMILES COc1cccc(OC)c1C(=O)NCB(O)O
Show InChI InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
1.50E+3n/an/an/an/an/an/an/an/a



Universit£ de Li£ge

Curated by ChEMBL


Assay Description
Binding affinity to Actinomadura sp. R39 PBP


Bioorg Med Chem 20: 3915-24 (2012)


Article DOI: 10.1016/j.bmc.2012.04.018
BindingDB Entry DOI: 10.7270/Q200034N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50385263
PNG
(CHEMBL2035289)
Show SMILES OB(O)CNC(=O)c1ccccc1Cl
Show InChI InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
4.20E+4n/an/an/an/an/an/an/an/a



Universit£ de Li£ge

Curated by ChEMBL


Assay Description
Binding affinity to Actinomadura sp. R39 PBP


Bioorg Med Chem 20: 3915-24 (2012)


Article DOI: 10.1016/j.bmc.2012.04.018
BindingDB Entry DOI: 10.7270/Q200034N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM39809
PNG
(Acylglycineboronic acid, 6)
Show SMILES OB(O)CNC(=O)Cc1ccccc1
Show InChI InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
1.25E+5n/an/an/an/an/an/an/an/a



Universit£ de Li£ge

Curated by ChEMBL


Assay Description
Binding affinity to Actinomadura sp. R39 PBP


Bioorg Med Chem 20: 3915-24 (2012)


Article DOI: 10.1016/j.bmc.2012.04.018
BindingDB Entry DOI: 10.7270/Q200034N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)