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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 608.5
BDBM50083607

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

Found 3 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
O94806/P05129/P05771/P17252/P24723/P41743/Q02156/Q04759/Q05513/Q05655/Q15139


(Homo sapiens (Human))
BDBM50083607
PNG
(1,10-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylam...)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3cccc(O)c3n(C3OC(CO)C(O)C(O)C3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)19-17-12-5-4-11(37)6-14(12)30-21(17)23-18(20(19)28(33)43)13-2-1-3-15(38)22(13)32(23)29-26(41)25(40)24(39)16(9-36)44-29/h1-6,10,16,24-26,29-31,34-41H,7-9H2
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of PKC mediated DNA cleavage.


Bioorg Med Chem Lett 9: 3307-12 (2000)


BindingDB Entry DOI: 10.7270/Q2KD1X4C
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))
BDBM50083607
PNG
(1,10-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylam...)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3cccc(O)c3n(C3OC(CO)C(O)C(O)C3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)19-17-12-5-4-11(37)6-14(12)30-21(17)23-18(20(19)28(33)43)13-2-1-3-15(38)22(13)32(23)29-26(41)25(40)24(39)16(9-36)44-29/h1-6,10,16,24-26,29-31,34-41H,7-9H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 160n/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.


Bioorg Med Chem Lett 9: 3307-12 (2000)


BindingDB Entry DOI: 10.7270/Q2KD1X4C
More data for this
Ligand-Target Pair
DNA topoisomerase 2-binding protein 1


(Homo sapiens (Human))
BDBM50083607
PNG
(1,10-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylam...)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3cccc(O)c3n(C3OC(CO)C(O)C(O)C3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)19-17-12-5-4-11(37)6-14(12)30-21(17)23-18(20(19)28(33)43)13-2-1-3-15(38)22(13)32(23)29-26(41)25(40)24(39)16(9-36)44-29/h1-6,10,16,24-26,29-31,34-41H,7-9H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/an/an/a>5.00E+4n/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.


Bioorg Med Chem Lett 9: 3307-12 (2000)


BindingDB Entry DOI: 10.7270/Q2KD1X4C
More data for this
Ligand-Target Pair