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BDBM50395658 CHEMBL2163708

SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCOc1ncc(Br)cn1)-c1ncccn1

InChI Key: InChIKey=UTSKZBKTKROJBZ-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 = 50395658   
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))
BDBM50395658
PNG
(CHEMBL2163708)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCOc1ncc(Br)cn1)-c1ncccn1
Show InChI InChI=1S/C31H30BrN7O6S/c1-31(2,3)20-10-12-22(13-11-20)46(40,41)39-26-25(45-24-9-6-5-8-23(24)42-4)29(38-28(37-26)27-33-14-7-15-34-27)43-16-17-44-30-35-18-21(32)19-36-30/h5-15,18-19H,16-17H2,1-4H3,(H,37,38,39)
PDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 19.3n/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))
BDBM50395658
PNG
(CHEMBL2163708)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCOc1ncc(Br)cn1)-c1ncccn1
Show InChI InChI=1S/C31H30BrN7O6S/c1-31(2,3)20-10-12-22(13-11-20)46(40,41)39-26-25(45-24-9-6-5-8-23(24)42-4)29(38-28(37-26)27-33-14-7-15-34-27)43-16-17-44-30-35-18-21(32)19-36-30/h5-15,18-19H,16-17H2,1-4H3,(H,37,38,39)
Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.5n/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