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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 461.4
BDBM50497264

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

Found 4 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
NADPH oxidase 1


(Homo sapiens (Human))
BDBM50497264
PNG
(CHEMBL3347524)
Show SMILES [H][C@@]12CC(C)(C)[C@@]([H])([C@H](CC(C)=C)N1Cc1ccnc3ccccc13)c1c(Br)cccc21 |r,TLB:26:25:3.2:13.8,9:8:3.2:31.25,THB:14:13:3.2:31.25|
Show InChI InChI=1S/C27H29BrN2/c1-17(2)14-23-26-25-20(9-7-10-21(25)28)24(15-27(26,3)4)30(23)16-18-12-13-29-22-11-6-5-8-19(18)22/h5-13,23-24,26H,1,14-16H2,2-4H3/t23-,24-,26-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation ...


Medchemcomm 4: 1085-1092 (2013)


Article DOI: 10.1039/c3md00061c
BindingDB Entry DOI: 10.7270/Q2J38WJK
More data for this
Ligand-Target Pair
NADPH oxidase 5


(Homo sapiens (Human))
BDBM50497264
PNG
(CHEMBL3347524)
Show SMILES [H][C@@]12CC(C)(C)[C@@]([H])([C@H](CC(C)=C)N1Cc1ccnc3ccccc13)c1c(Br)cccc21 |r,TLB:26:25:3.2:13.8,9:8:3.2:31.25,THB:14:13:3.2:31.25|
Show InChI InChI=1S/C27H29BrN2/c1-17(2)14-23-26-25-20(9-7-10-21(25)28)24(15-27(26,3)4)30(23)16-18-12-13-29-22-11-6-5-8-19(18)22/h5-13,23-24,26H,1,14-16H2,2-4H3/t23-,24-,26-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assa...


Medchemcomm 4: 1085-1092 (2013)


Article DOI: 10.1039/c3md00061c
BindingDB Entry DOI: 10.7270/Q2J38WJK
More data for this
Ligand-Target Pair
Cytochrome b-245 heavy chain


(Homo sapiens (Human))
BDBM50497264
PNG
(CHEMBL3347524)
Show SMILES [H][C@@]12CC(C)(C)[C@@]([H])([C@H](CC(C)=C)N1Cc1ccnc3ccccc13)c1c(Br)cccc21 |r,TLB:26:25:3.2:13.8,9:8:3.2:31.25,THB:14:13:3.2:31.25|
Show InChI InChI=1S/C27H29BrN2/c1-17(2)14-23-26-25-20(9-7-10-21(25)28)24(15-27(26,3)4)30(23)16-18-12-13-29-22-11-6-5-8-19(18)22/h5-13,23-24,26H,1,14-16H2,2-4H3/t23-,24-,26-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation ...


Medchemcomm 4: 1085-1092 (2013)


Article DOI: 10.1039/c3md00061c
BindingDB Entry DOI: 10.7270/Q2J38WJK
More data for this
Ligand-Target Pair
Cytochrome b-245 heavy chain


(Homo sapiens (Human))
BDBM50497264
PNG
(CHEMBL3347524)
Show SMILES [H][C@@]12CC(C)(C)[C@@]([H])([C@H](CC(C)=C)N1Cc1ccnc3ccccc13)c1c(Br)cccc21 |r,TLB:26:25:3.2:13.8,9:8:3.2:31.25,THB:14:13:3.2:31.25|
Show InChI InChI=1S/C27H29BrN2/c1-17(2)14-23-26-25-20(9-7-10-21(25)28)24(15-27(26,3)4)30(23)16-18-12-13-29-22-11-6-5-8-19(18)22/h5-13,23-24,26H,1,14-16H2,2-4H3/t23-,24-,26-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation ...


Medchemcomm 4: 1085-1092 (2013)


Article DOI: 10.1039/c3md00061c
BindingDB Entry DOI: 10.7270/Q2J38WJK
More data for this
Ligand-Target Pair