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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 559.0
BDBM50189123
Wt: 563.0
BDBM50189108

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

Found 6 hits in this display   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Aminoglycoside 2-O nucleotidyltransferase (ANT(2")-Ia)


(Klebsiella pneumoniae)
BDBM50189123
PNG
((4-benzyloxy-3-chloro-phenyl)-{6-[5-(1-oxo-1lambda...)
Show SMILES Clc1cc(Nc2ncnc3ccc(cc23)-c2ccc(CN3CCS(=O)CC3)o2)ccc1OCc1ccccc1
Show InChI InChI=1S/C30H27ClN4O3S/c31-26-17-23(7-10-29(26)37-19-21-4-2-1-3-5-21)34-30-25-16-22(6-9-27(25)32-20-33-30)28-11-8-24(38-28)18-35-12-14-39(36)15-13-35/h1-11,16-17,20H,12-15,18-19H2,(H,32,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.29E+4n/an/an/an/an/an/an/an/a



McMaster University



Assay Description
In vitro ANT(2")-Ia pyrophosphatase assays were performed as described previously (Cox et al., 2015; Hirsch et al., 2014), with minor modifications. ...


Cell Chem Biol 24: 98-109 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.011
BindingDB Entry DOI: 10.7270/Q21Z437G
More data for this
Ligand-Target Pair
Aminoglycoside 2-O nucleotidyltransferase (ANT(2")-Ia)


(Klebsiella pneumoniae)
BDBM50189108
PNG
(CHEMBL380247 | GW574783B | N-(4-(benzyloxy)-3-chlo...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H27ClN4O4S/c1-39(35,36)14-13-31-17-23-9-12-27(38-23)21-7-10-26-24(15-21)29(33-19-32-26)34-22-8-11-28(25(30)16-22)37-18-20-5-3-2-4-6-20/h2-12,15-16,19,31H,13-14,17-18H2,1H3,(H,32,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
6.00E+4n/an/an/an/an/an/an/an/a



McMaster University



Assay Description
In vitro ANT(2")-Ia pyrophosphatase assays were performed as described previously (Cox et al., 2015; Hirsch et al., 2014), with minor modifications. ...


Cell Chem Biol 24: 98-109 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.011
BindingDB Entry DOI: 10.7270/Q21Z437G
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50189123
PNG
((4-benzyloxy-3-chloro-phenyl)-{6-[5-(1-oxo-1lambda...)
Show SMILES Clc1cc(Nc2ncnc3ccc(cc23)-c2ccc(CN3CCS(=O)CC3)o2)ccc1OCc1ccccc1
Show InChI InChI=1S/C30H27ClN4O3S/c31-26-17-23(7-10-29(26)37-19-21-4-2-1-3-5-21)34-30-25-16-22(6-9-27(25)32-20-33-30)28-11-8-24(38-28)18-35-12-14-39(36)15-13-35/h1-11,16-17,20H,12-15,18-19H2,(H,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ErbB1


Bioorg Med Chem Lett 16: 4686-91 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.090
BindingDB Entry DOI: 10.7270/Q2VM4D2Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50189108
PNG
(CHEMBL380247 | GW574783B | N-(4-(benzyloxy)-3-chlo...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H27ClN4O4S/c1-39(35,36)14-13-31-17-23-9-12-27(38-23)21-7-10-26-24(15-21)29(33-19-32-26)34-22-8-11-28(25(30)16-22)37-18-20-5-3-2-4-6-20/h2-12,15-16,19,31H,13-14,17-18H2,1H3,(H,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ErbB1


Bioorg Med Chem Lett 16: 4686-91 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.090
BindingDB Entry DOI: 10.7270/Q2VM4D2Z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50189108
PNG
(CHEMBL380247 | GW574783B | N-(4-(benzyloxy)-3-chlo...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H27ClN4O4S/c1-39(35,36)14-13-31-17-23-9-12-27(38-23)21-7-10-26-24(15-21)29(33-19-32-26)34-22-8-11-28(25(30)16-22)37-18-20-5-3-2-4-6-20/h2-12,15-16,19,31H,13-14,17-18H2,1H3,(H,32,33,34)
PDB
MMDB

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ErbB2


Bioorg Med Chem Lett 16: 4686-91 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.090
BindingDB Entry DOI: 10.7270/Q2VM4D2Z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50189123
PNG
((4-benzyloxy-3-chloro-phenyl)-{6-[5-(1-oxo-1lambda...)
Show SMILES Clc1cc(Nc2ncnc3ccc(cc23)-c2ccc(CN3CCS(=O)CC3)o2)ccc1OCc1ccccc1
Show InChI InChI=1S/C30H27ClN4O3S/c31-26-17-23(7-10-29(26)37-19-21-4-2-1-3-5-21)34-30-25-16-22(6-9-27(25)32-20-33-30)28-11-8-24(38-28)18-35-12-14-39(36)15-13-35/h1-11,16-17,20H,12-15,18-19H2,(H,32,33,34)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ErbB2


Bioorg Med Chem Lett 16: 4686-91 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.090
BindingDB Entry DOI: 10.7270/Q2VM4D2Z
More data for this
Ligand-Target Pair