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BDBM50394837 CHEMBL343002::HOE-33342

SMILES: CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1

InChI Key: InChIKey=PRDFBSVERLRRMY-UHFFFAOYSA-N

Data: 3 KI  3 IC50

PDB links: 4 PDB IDs match this monomer.

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 6 hits for monomerid = 50394837   
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
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50394837
PNG
(CHEMBL343002 | HOE-33342)
Show SMILES CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
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1.60E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillatio...


J Med Chem 55: 4740-63 (2012)


Article DOI: 10.1021/jm300212s
BindingDB Entry DOI: 10.7270/Q2765GFC
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50394837
PNG
(CHEMBL343002 | HOE-33342)
Show SMILES CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
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1.80E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting


J Med Chem 55: 4740-63 (2012)


Article DOI: 10.1021/jm300212s
BindingDB Entry DOI: 10.7270/Q2765GFC
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 2B1


(Homo sapiens (Human))
BDBM50394837
PNG
(CHEMBL343002 | HOE-33342)
Show SMILES CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
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2.00E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation coun...


J Med Chem 55: 4740-63 (2012)


Article DOI: 10.1021/jm300212s
BindingDB Entry DOI: 10.7270/Q2765GFC
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 2B1


(Homo sapiens (Human))
BDBM50394837
PNG
(CHEMBL343002 | HOE-33342)
Show SMILES CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a 5.10E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation coun...


J Med Chem 55: 4740-63 (2012)


Article DOI: 10.1021/jm300212s
BindingDB Entry DOI: 10.7270/Q2765GFC
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50394837
PNG
(CHEMBL343002 | HOE-33342)
Show SMILES CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting


J Med Chem 55: 4740-63 (2012)


Article DOI: 10.1021/jm300212s
BindingDB Entry DOI: 10.7270/Q2765GFC
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50394837
PNG
(CHEMBL343002 | HOE-33342)
Show SMILES CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
UniProtKB/SwissProt

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n/an/a 1.80E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillatio...


J Med Chem 55: 4740-63 (2012)


Article DOI: 10.1021/jm300212s
BindingDB Entry DOI: 10.7270/Q2765GFC
More data for this
Ligand-Target Pair