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BDBM50395631 CHEMBL2165334

SMILES: Brc1ccc(cc1)-c1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(Br)cn1

InChI Key: InChIKey=VIQIKJNRAFJKTQ-UHFFFAOYSA-N

Data: 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 2 hits for monomerid = 50395631   
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))
BDBM50395631
PNG
(CHEMBL2165334)
Show SMILES Brc1ccc(cc1)-c1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C23H20Br2N6O4S/c24-18-8-6-17(7-9-18)20-21(31-36(32,33)30-12-16-4-2-1-3-5-16)28-15-29-22(20)34-10-11-35-23-26-13-19(25)14-27-23/h1-9,13-15,30H,10-12H2,(H,28,29,31)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 461n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395631
PNG
(CHEMBL2165334)
Show SMILES Brc1ccc(cc1)-c1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C23H20Br2N6O4S/c24-18-8-6-17(7-9-18)20-21(31-36(32,33)30-12-16-4-2-1-3-5-16)28-15-29-22(20)34-10-11-35-23-26-13-19(25)14-27-23/h1-9,13-15,30H,10-12H2,(H,28,29,31)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair