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BDBM50071445 CHEMBL310039::N-[(R)-1-[(S)-2-Ethenesulfonylamino-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide

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

InChI Key: InChIKey=CSBNIDOCJNQVQX-IOWSJCHKSA-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 = 50071445   
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))
BDBM50071445
PNG
(CHEMBL310039 | N-[(R)-1-[(S)-2-Ethenesulfonylamino...)
Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccno1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)C=C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H35N5O6S/c1-5-47(44,45)39-33(41)30(20-27-21-36-29-9-7-6-8-28(27)29)38-34(42)31(40(4)35(43)26-17-22(2)16-23(3)18-26)19-24-10-12-25(13-11-24)32-14-15-37-46-32/h5-18,21,30-31,36H,1,19-20H2,2-4H3,(H,38,42)(H,39,41)/t30-,31+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.140n/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))
BDBM50071445
PNG
(CHEMBL310039 | N-[(R)-1-[(S)-2-Ethenesulfonylamino...)
Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccno1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)C=C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H35N5O6S/c1-5-47(44,45)39-33(41)30(20-27-21-36-29-9-7-6-8-28(27)29)38-34(42)31(40(4)35(43)26-17-22(2)16-23(3)18-26)19-24-10-12-25(13-11-24)32-14-15-37-46-32/h5-18,21,30-31,36H,1,19-20H2,2-4H3,(H,38,42)(H,39,41)/t30-,31+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.90n/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