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BDBM50071423 CHEMBL72924::N-[(R)-1-[(S)-2-(2-Ethoxy-ethanesulfonylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide

SMILES: CCOCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1

InChI Key: InChIKey=HVBUELUOUQXXRH-JHOUSYSJSA-N

Data: 2 KI

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 2 hits for monomerid = 50071423   
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))
BDBM50071423
PNG
(CHEMBL72924 | N-[(R)-1-[(S)-2-(2-Ethoxy-ethanesulf...)
Show SMILES CCOCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H41N5O7S/c1-5-48-16-17-50(46,47)41-35(43)32(22-29-23-38-31-9-7-6-8-30(29)31)40-36(44)33(42(4)37(45)28-19-24(2)18-25(3)20-28)21-26-10-12-27(13-11-26)34-14-15-39-49-34/h6-15,18-20,23,32-33,38H,5,16-17,21-22H2,1-4H3,(H,40,44)(H,41,43)/t32-,33+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.230n/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-1 receptor


(Homo sapiens (Human))
BDBM50071423
PNG
(CHEMBL72924 | N-[(R)-1-[(S)-2-(2-Ethoxy-ethanesulf...)
Show SMILES CCOCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H41N5O7S/c1-5-48-16-17-50(46,47)41-35(43)32(22-29-23-38-31-9-7-6-8-30(29)31)40-36(44)33(42(4)37(45)28-19-24(2)18-25(3)20-28)21-26-10-12-27(13-11-26)34-14-15-39-49-34/h6-15,18-20,23,32-33,38H,5,16-17,21-22H2,1-4H3,(H,40,44)(H,41,43)/t32-,33+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
6n/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