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BDBM50071442 CHEMBL72358::N-[(R)-1-[2-(Butane-1-sulfonylamino)-1-cyclohexyl-2-oxo-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide

SMILES: CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1)C1CCCCC1

InChI Key: InChIKey=QLRLGCLZQTWZOK-FDOABKJOSA-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 = 50071442   
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))
BDBM50071442
PNG
(CHEMBL72358 | N-[(R)-1-[2-(Butane-1-sulfonylamino)...)
Show SMILES CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1)C1CCCCC1
Show InChI InChI=1S/C34H44N4O6S/c1-5-6-18-45(42,43)37-33(40)31(27-10-8-7-9-11-27)36-32(39)29(38(4)34(41)28-20-23(2)19-24(3)21-28)22-25-12-14-26(15-13-25)30-16-17-35-44-30/h12-17,19-21,27,29,31H,5-11,18,22H2,1-4H3,(H,36,39)(H,37,40)/t29-,31?/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3.10n/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))
BDBM50071442
PNG
(CHEMBL72358 | N-[(R)-1-[2-(Butane-1-sulfonylamino)...)
Show SMILES CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1)C1CCCCC1
Show InChI InChI=1S/C34H44N4O6S/c1-5-6-18-45(42,43)37-33(40)31(27-10-8-7-9-11-27)36-32(39)29(38(4)34(41)28-20-23(2)19-24(3)21-28)22-25-12-14-26(15-13-25)30-16-17-35-44-30/h12-17,19-21,27,29,31H,5-11,18,22H2,1-4H3,(H,36,39)(H,37,40)/t29-,31?/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
8.60n/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