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Compile Data Set for Download or QSAR

Found 5 hits from Dainippon Pharmaceutical Co., Ltd.   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50474320
PNG
(CHEMBL540584)
Show SMILES Cl.Oc1ccc2c(CCC22C=C(c3cc(O)ccc23)c2ccc(OCCN3CCCCC3)cc2)c1
Show InChI InChI=1S/C30H31NO3.ClH/c32-23-6-10-28-22(18-23)12-13-30(28)20-27(26-19-24(33)7-11-29(26)30)21-4-8-25(9-5-21)34-17-16-31-14-2-1-3-15-31;/h4-11,18-20,32-33H,1-3,12-17H2;1H
PDB

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UniChem
PubMed
9.10n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Estrogen receptor alpha of human breast cancer cells (MCF-7) by displacement of [3H]17-alpha-estradiol


J Med Chem 46: 3961-4 (2003)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50474320
PNG
(CHEMBL540584)
Show SMILES Cl.Oc1ccc2c(CCC22C=C(c3cc(O)ccc23)c2ccc(OCCN3CCCCC3)cc2)c1
Show InChI InChI=1S/C30H31NO3.ClH/c32-23-6-10-28-22(18-23)12-13-30(28)20-27(26-19-24(33)7-11-29(26)30)21-4-8-25(9-5-21)34-17-16-31-14-2-1-3-15-31;/h4-11,18-20,32-33H,1-3,12-17H2;1H
PDB

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UniChem
PubMed
78n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for Estrogen receptor alpha of human breast cancer cells (MCF-7) by displacement of [3H]17-alpha-estradiol


J Med Chem 46: 3961-4 (2003)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12
Show InChI InChI=1/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/s2
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CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity in a DNA cleavage assay using HeLa DNA topoisomerase II yielding its effective concentration


J Med Chem 45: 5564-75 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50473977
PNG
(CHEMBL538994)
Show SMILES Cl.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1nccs1
Show InChI InChI=1S/C16H14FN5O3S.ClH/c17-11-5-9-12(23)10(15(24)25)7-22(16-19-2-4-26-16)13(9)20-14(11)21-3-1-8(18)6-21;/h2,4-5,7-8H,1,3,6,18H2,(H,24,25);1H
PDB

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PubMed
n/an/a>4.85E+5n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity in a DNA cleavage assay using HeLa DNA topoisomerase II yielding its effective concentration


J Med Chem 45: 5564-75 (2002)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045698
PNG
(1-Cyclopropyl-7-(2,6-dimethyl-pyridin-4-yl)-6,8-di...)
Show SMILES Cc1cc(cc(C)n1)-c1c(F)cc2c(c1F)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H16F2N2O3/c1-9-5-11(6-10(2)23-9)16-15(21)7-13-18(17(16)22)24(12-3-4-12)8-14(19(13)25)20(26)27/h5-8,12H,3-4H2,1-2H3,(H,26,27)
PDB

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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/an/an/a 7.60E+3n/an/an/an/a



Dainippon Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity in a DNA cleavage assay using HeLa DNA topoisomerase II yielding its effective concentration


J Med Chem 45: 5564-75 (2002)

More data for this
Ligand-Target Pair