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BDBM50071431 (S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-phenyl-propionylamino}-3-(1H-indol-3-yl)-propionic acid::CHEMBL439759

SMILES: CN([C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1

InChI Key: InChIKey=JFNANCYIHVAEQV-RRPNLBNLSA-N

Data: 4 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50071431   
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
EDNRB


(Homo sapiens (Human))
BDBM50071431
PNG
((S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]...)
Show SMILES CN([C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C30H31N3O4/c1-19-13-20(2)15-22(14-19)29(35)33(3)27(16-21-9-5-4-6-10-21)28(34)32-26(30(36)37)17-23-18-31-25-12-8-7-11-24(23)25/h4-15,18,26-27,31H,16-17H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1
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PC sid
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36n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50071431
PNG
((S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]...)
Show SMILES CN([C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C30H31N3O4/c1-19-13-20(2)15-22(14-19)29(35)33(3)27(16-21-9-5-4-6-10-21)28(34)32-26(30(36)37)17-23-18-31-25-12-8-7-11-24(23)25/h4-15,18,26-27,31H,16-17H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1
PDB

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36n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated


Bioorg Med Chem Lett 6: 2323-2328 (1996)


Article DOI: 10.1016/0960-894X(96)00421-0
BindingDB Entry DOI: 10.7270/Q21J9B8K
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50071431
PNG
((S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]...)
Show SMILES CN([C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C30H31N3O4/c1-19-13-20(2)15-22(14-19)29(35)33(3)27(16-21-9-5-4-6-10-21)28(34)32-26(30(36)37)17-23-18-31-25-12-8-7-11-24(23)25/h4-15,18,26-27,31H,16-17H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated


Bioorg Med Chem Lett 6: 2323-2328 (1996)


Article DOI: 10.1016/0960-894X(96)00421-0
BindingDB Entry DOI: 10.7270/Q21J9B8K
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50071431
PNG
((S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]...)
Show SMILES CN([C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C30H31N3O4/c1-19-13-20(2)15-22(14-19)29(35)33(3)27(16-21-9-5-4-6-10-21)28(34)32-26(30(36)37)17-23-18-31-25-12-8-7-11-24(23)25/h4-15,18,26-27,31H,16-17H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.10E+4n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin A receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair