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BDBM41098 FELODIPINE::MLS000069629::SMR000058204::cid_3333

SMILES: CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC

InChI Key: InChIKey=HAQDEJPEAKWAAM-UHFFFAOYSA-N

Data: 7 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 7 hits for monomerid = 41098   
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
Cathepsin (B and K)


(Homo sapiens)
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
PDB
MMDB

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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
PDB
MMDB

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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphate aldolase (FBA)


(Mycobacterium tuberculosis (strain H37Rv))
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
UniProtKB/SwissProt

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PCBioAssay
n/an/a>9.99E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
PDB

UniProtKB/SwissProt

B.MOAD
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PC sid
UniChem

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Article
PubMed
n/an/a 2.63E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC sid
UniChem

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Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 3.23E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM41098
PNG
(FELODIPINE | MLS000069629 | SMR000058204 | cid_333...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(Cl)c1Cl)C(=O)OC
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
PDB
MMDB

NCI pathway
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UniChem

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Article
PubMed
n/an/a 4.96E+3n/an/an/an/an/an/a



City of Hope National Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human GTS-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 21: 4266-78 (2013)

More data for this
Ligand-Target Pair