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Compile Data Set for Download or QSAR

Found 4 hits from Dr. Margarete Fischer-Bosch-Institute of Clinical Pharmacology   
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
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50121977
PNG
(2-(3,4-Dimethoxy-phenyl)-5-[2-(3,4-dimethoxy-pheny...)
Show SMILES COc1ccc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 300n/an/an/an/an/an/a



Dr. Margarete Fischer-Bosch-Institute of Clinical Pharmacology

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells


J Pharmacol Exp Ther 293: 376-82 (2000)


BindingDB Entry DOI: 10.7270/Q2RB75VT
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420214
PNG
(CHEMBL2074918)
Show SMILES COc1ccc(cc1O)[C@](CCCN(C)CCc1ccc(OC)c(OC)c1)(C#N)C(C)C
Show InChI InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)22(29)17-21)13-7-14-28(3)15-12-20-8-10-24(31-5)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3/t26-/m1/s1
PDB

UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Dr. Margarete Fischer-Bosch-Institute of Clinical Pharmacology

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells


J Pharmacol Exp Ther 293: 376-82 (2000)


BindingDB Entry DOI: 10.7270/Q2RB75VT
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
PDB

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CHEMBL
KEGG
PC cid
PC sid
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Article
PubMed
n/an/a 1.55E+4n/an/an/an/an/an/a



Dr. Margarete Fischer-Bosch-Institute of Clinical Pharmacology

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells


J Pharmacol Exp Ther 302: 645-50 (2002)


Article DOI: 10.1124/jpet.102.034728
BindingDB Entry DOI: 10.7270/Q2DB82Z6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50148573
PNG
((E,E)-1-piperoylpiperidine | 1-[(2E,4E)-5-(1,3-ben...)
Show SMILES O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7.41E+4n/an/an/an/an/an/a



Dr. Margarete Fischer-Bosch-Institute of Clinical Pharmacology

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Cyclosporin A transepithelial transport (basal to apical) (Cyclosporin A: 1 uM) in Caco-2 cells


J Pharmacol Exp Ther 302: 645-50 (2002)


Article DOI: 10.1124/jpet.102.034728
BindingDB Entry DOI: 10.7270/Q2DB82Z6
More data for this
Ligand-Target Pair