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BDBM50341711 CHEMBL479488::schisandrin B

SMILES: COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC

InChI Key: InChIKey=RTZKSTLPRTWFEV-UHFFFAOYSA-N

Data: 10 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50341711   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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PubMed
n/an/a>1.00E+9n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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PubMed
n/an/a 7.20E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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PubMed
n/an/a 1.74E+6n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATM after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 7.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged ATR expressed in HEK293T cells using PHAS-1 as substrate after 20 mins by autoradiography


Bioorg Med Chem Lett 22: 5352-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.053
BindingDB Entry DOI: 10.7270/Q23J3F2G
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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PubMed
n/an/a 901n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VP-16 transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)


Article DOI: 10.1016/j.lfs.2006.11.002
BindingDB Entry DOI: 10.7270/Q2J67KT3
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 1.68E+3n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VP-16 transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)


Article DOI: 10.1016/j.lfs.2006.11.002
BindingDB Entry DOI: 10.7270/Q2J67KT3
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 3.80n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)


Article DOI: 10.1016/j.lfs.2006.11.002
BindingDB Entry DOI: 10.7270/Q2J67KT3
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 56n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of DNR transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)


Article DOI: 10.1016/j.lfs.2006.11.002
BindingDB Entry DOI: 10.7270/Q2J67KT3
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 82n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of DNR transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)


Article DOI: 10.1016/j.lfs.2006.11.002
BindingDB Entry DOI: 10.7270/Q2J67KT3
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)


Article DOI: 10.1016/j.lfs.2006.11.002
BindingDB Entry DOI: 10.7270/Q2J67KT3
More data for this
Ligand-Target Pair