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BDBM50080601 (2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl-phenylcarbamoyl)-methyl]-2-(4-propoxy-phenyl)-pyrrolidine-3-carboxylic acid::CHEMBL332794

SMILES: CCCOc1ccc(cc1)[C@H]1[C@@H]([C@H](CN1CC(=O)Nc1c(CC)cccc1CC)c1ccc2OCOc2c1)C(O)=O

InChI Key: InChIKey=LQEHCKYYIXQEBM-FUKIBTTHSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50080601   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50080601
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl...)
Show SMILES CCCOc1ccc(cc1)[C@H]1[C@@H]([C@H](CN1CC(=O)Nc1c(CC)cccc1CC)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
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PubMed
n/an/a 8.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Endothelin A receptor (hET -A)


J Med Chem 42: 3668-78 (1999)


Article DOI: 10.1021/jm990170q
BindingDB Entry DOI: 10.7270/Q24T6HK7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50080601
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl...)
Show SMILES CCCOc1ccc(cc1)[C@H]1[C@@H]([C@H](CN1CC(=O)Nc1c(CC)cccc1CC)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Endothelin B receptor (hET -B)


J Med Chem 42: 3668-78 (1999)


Article DOI: 10.1021/jm990170q
BindingDB Entry DOI: 10.7270/Q24T6HK7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50080601
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl...)
Show SMILES CCCOc1ccc(cc1)[C@H]1[C@@H]([C@H](CN1CC(=O)Nc1c(CC)cccc1CC)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
PDB

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PubMed
n/an/a 6.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Endothelin B receptor (hET -B)


J Med Chem 42: 3668-78 (1999)


Article DOI: 10.1021/jm990170q
BindingDB Entry DOI: 10.7270/Q24T6HK7
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50080601
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl...)
Show SMILES CCCOc1ccc(cc1)[C@H]1[C@@H]([C@H](CN1CC(=O)Nc1c(CC)cccc1CC)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
Reactome pathway

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Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Endothelin A receptor (hET -A)


J Med Chem 42: 3668-78 (1999)


Article DOI: 10.1021/jm990170q
BindingDB Entry DOI: 10.7270/Q24T6HK7
More data for this
Ligand-Target Pair