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Compile Data Set for Download or QSAR

Found 4 hits of ec50 for drug = Calan Sr   
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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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KEGG
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Article
PubMed
n/an/an/an/a 2.00E+4n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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MCE
KEGG
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Article
PubMed
n/an/an/an/a 2.00E+4n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein-mediated [3H]vinblastine transport in human Caco2 cells


Bioorg Med Chem Lett 18: 3741-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.055
BindingDB Entry DOI: 10.7270/Q2MW2GXT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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MCE
KEGG
PC cid
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Article
PubMed
n/an/an/an/a 2.00E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
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MCE
KEGG
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/an/an/a 2.00E+4n/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells


J Med Chem 51: 1415-22 (2008)


Article DOI: 10.1021/jm701267q
BindingDB Entry DOI: 10.7270/Q2QN67NC
More data for this
Ligand-Target Pair