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BDBM50050964 4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenesulfonylamino)-2-oxo-ethoxy]-3-propyl-benzoic acid::CHEMBL8978::L-754142

SMILES: CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O

InChI Key: InChIKey=JPPYWKVKLSBQJM-UHFFFAOYSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50050964   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
UniProtKB/SwissProt

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PC sid
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Article
PubMed
0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
PDB

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PubMed
5.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
PDB

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n/an/a 4.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin B receptor


J Med Chem 40: 3217-27 (1997)


Article DOI: 10.1021/jm970101g
BindingDB Entry DOI: 10.7270/Q2C24VJR
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
UniProtKB/SwissProt

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CHEMBL
PC cid
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Article
PubMed
n/an/a 0.260n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin A receptor


J Med Chem 40: 3217-27 (1997)


Article DOI: 10.1021/jm970101g
BindingDB Entry DOI: 10.7270/Q2C24VJR
More data for this
Ligand-Target Pair