new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 895 hits with Last Name = 'müller' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050807
PNG
(3-Methoxy-2-(4-methoxy-6-methyl-pyrimidin-2-yloxy)...)
Show SMILES COc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O5/c1-15-14-18(27-2)24-21(23-15)29-19(20(25)26)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,1-3H3,(H,25,26)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.120n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050793
PNG
(3-Methoxy-2-(4-methoxy-6,7-dihydro-5H-cyclopentapy...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2CCCc12
Show InChI InChI=1S/C24H24N2O5/c1-29-21-18-14-9-15-19(18)25-23(26-21)31-20(22(27)28)24(30-2,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,20H,9,14-15H2,1-2H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050789
PNG
(2-(4-Ethyl-6-methyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES CCc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C23H24N2O4/c1-4-19-15-16(2)24-22(25-19)29-20(21(26)27)23(28-3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20H,4H2,1-3H3,(H,26,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.700n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050800
PNG
(3-Methoxy-2-(4-methoxy-5,6-dihydro-furo[2,3-d]pyri...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2OCCc12
Show InChI InChI=1S/C23H22N2O6/c1-28-19-17-13-14-30-20(17)25-22(24-19)31-18(21(26)27)23(29-2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3,(H,26,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.900n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050796
PNG
(2-(4,6-Diethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-di...)
Show SMILES CCc1cc(CC)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C24H26N2O4/c1-4-19-16-20(5-2)26-23(25-19)30-21(22(27)28)24(29-3,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,21H,4-5H2,1-3H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050806
PNG
(2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-d...)
Show SMILES COC(C(Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
CaM-kinase kinase beta


(Homo sapiens (Human))
BDBM2580
PNG
(K252a | methyl (15R,16S,18S)-16-hydroxy-15-methyl-...)
Show SMILES COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Article
PubMed
1.80n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CaM-KKbeta


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15908
PNG
(Aminopyridine-Based Inhibitor 6o | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
Show InChI InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human JNK1


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM15908
PNG
(Aminopyridine-Based Inhibitor 6o | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
Show InChI InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human JNK2


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3032
PNG
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
6n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050794
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
6n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050802
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-ethoxy-3,3-d...)
Show SMILES CCOC(C(Oc1nc(OC)cc(OC)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H24N2O6/c1-4-30-23(16-11-7-5-8-12-16,17-13-9-6-10-14-17)20(21(26)27)31-22-24-18(28-2)15-19(25-22)29-3/h5-15,20H,4H2,1-3H3,(H,26,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050790
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3,3-bis-(3-flu...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2cccc(F)c2)c2cccc(F)c2)n1
Show InChI InChI=1S/C22H20F2N2O6/c1-29-17-12-18(30-2)26-21(25-17)32-19(20(27)28)22(31-3,13-6-4-8-15(23)10-13)14-7-5-9-16(24)11-14/h4-12,19H,1-3H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
11n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
12n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
12n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM2580
PNG
(K252a | methyl (15R,16S,18S)-16-hydroxy-15-methyl-...)
Show SMILES COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Article
PubMed
17n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human myosin light chain kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050795
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3,3-diphenyl-3...)
Show SMILES CCCOC(C(Oc1nc(OC)cc(OC)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H26N2O6/c1-4-15-31-24(17-11-7-5-8-12-17,18-13-9-6-10-14-18)21(22(27)28)32-23-25-19(29-2)16-20(26-23)30-3/h5-14,16,21H,4,15H2,1-3H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
19n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050810
PNG
(3-Methoxy-2-(4-methyl-pyrimidin-2-yloxy)-3,3-diphe...)
Show SMILES COC(C(Oc1nccc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H20N2O4/c1-15-13-14-22-20(23-15)27-18(19(24)25)21(26-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,18H,1-2H3,(H,24,25)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
19n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050807
PNG
(3-Methoxy-2-(4-methoxy-6-methyl-pyrimidin-2-yloxy)...)
Show SMILES COc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O5/c1-15-14-18(27-2)24-21(23-15)29-19(20(25)26)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,1-3H3,(H,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
20n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
20n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050793
PNG
(3-Methoxy-2-(4-methoxy-6,7-dihydro-5H-cyclopentapy...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2CCCc12
Show InChI InChI=1S/C24H24N2O5/c1-29-21-18-14-9-15-19(18)25-23(26-21)31-20(22(27)28)24(30-2,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,20H,9,14-15H2,1-2H3,(H,27,28)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
20.4n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050788
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-...)
Show SMILES COc1cccc(c1)C(OC)(C(Oc1nc(OC)cc(OC)n1)C(O)=O)c1cccc(OC)c1
Show InChI InChI=1S/C24H26N2O8/c1-29-17-10-6-8-15(12-17)24(33-5,16-9-7-11-18(13-16)30-2)21(22(27)28)34-23-25-19(31-3)14-20(26-23)32-4/h6-14,21H,1-5H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
22n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050805
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2cccc(C)c2)c2cccc(C)c2)n1
Show InChI InChI=1S/C24H26N2O6/c1-15-8-6-10-17(12-15)24(31-5,18-11-7-9-16(2)13-18)21(22(27)28)32-23-25-19(29-3)14-20(26-23)30-4/h6-14,21H,1-5H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
24n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050800
PNG
(3-Methoxy-2-(4-methoxy-5,6-dihydro-furo[2,3-d]pyri...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2OCCc12
Show InChI InChI=1S/C23H22N2O6/c1-28-19-17-13-14-30-20(17)25-22(24-19)31-18(21(26)27)23(29-2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
25n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050807
PNG
(3-Methoxy-2-(4-methoxy-6-methyl-pyrimidin-2-yloxy)...)
Show SMILES COc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O5/c1-15-14-18(27-2)24-21(23-15)29-19(20(25)26)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,1-3H3,(H,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
29n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from guinea pig cerebellum


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50375654
PNG
(CHEMBL99203)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
30n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of adhenosine kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050797
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3,3-bis-(4-flu...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2ccc(F)cc2)c2ccc(F)cc2)n1
Show InChI InChI=1S/C22H20F2N2O6/c1-29-17-12-18(30-2)26-21(25-17)32-19(20(27)28)22(31-3,13-4-8-15(23)9-5-13)14-6-10-16(24)11-7-14/h4-12,19H,1-3H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
33n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50205472
PNG
((5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-y...)
Show SMILES O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1 |w:13.15,t:2|
Show InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
35n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Cdk1/cyclin B1


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50229962
PNG
(1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea | ...)
Show SMILES COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
38n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50231755
PNG
(6,6-dimethyl-2-phenylethynyl-7,8-dihydro-6H-quinol...)
Show SMILES CC1(C)CCc2nc(ccc2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C19H17NO/c1-19(2)13-12-17-16(18(19)21)11-10-15(20-17)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
51n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM15908
PNG
(Aminopyridine-Based Inhibitor 6o | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
Show InChI InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
52n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human JNK3


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050793
PNG
(3-Methoxy-2-(4-methoxy-6,7-dihydro-5H-cyclopentapy...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2CCCc12
Show InChI InChI=1S/C24H24N2O5/c1-29-21-18-14-9-15-19(18)25-23(26-21)31-20(22(27)28)24(30-2,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,20H,9,14-15H2,1-2H3,(H,27,28)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
56n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from guinea pig cerebellum


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050800
PNG
(3-Methoxy-2-(4-methoxy-5,6-dihydro-furo[2,3-d]pyri...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2OCCc12
Show InChI InChI=1S/C23H22N2O6/c1-28-19-17-13-14-30-20(17)25-22(24-19)31-18(21(26)27)23(29-2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
57n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from guinea pig cerebellum


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
70n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Cdk7/cyclin H


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050792
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-phenoxy-3,3-...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(Oc2ccccc2)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C27H24N2O6/c1-32-22-18-23(33-2)29-26(28-22)34-24(25(30)31)27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)35-21-16-10-5-11-17-21/h3-18,24H,1-2H3,(H,30,31)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
86n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050803
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-hydroxy-3,3-...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(O)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C21H20N2O6/c1-27-16-13-17(28-2)23-20(22-16)29-18(19(24)25)21(26,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18,26H,1-2H3,(H,24,25)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
130n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50231728
PNG
(5-methoxy-2-phenylethynyl-5,6,7,8-tetrahydro-quino...)
Show SMILES COC1CCCc2nc(ccc12)C#Cc1ccccc1 |w:2.1|
Show InChI InChI=1S/C18H17NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-9H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
139n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50319631
PNG
(CHEMBL1083134 | trans-4-[(1R)-1-Aminoethyl]-N-4-py...)
Show SMILES C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1 |r,wU:1.1,3.2,wD:6.9,(33.48,-24.28,;32.15,-25.06,;32.16,-26.6,;30.81,-24.3,;29.48,-25.08,;28.15,-24.32,;28.13,-22.78,;29.46,-22.01,;30.8,-22.77,;26.79,-22.02,;26.78,-20.49,;25.47,-22.81,;24.13,-22.05,;24.12,-20.5,;22.78,-19.74,;21.45,-20.53,;21.46,-22.07,;22.8,-22.83,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
DrugBank
PDB
Article
PubMed
140n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of p160ROCK


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050808
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3,3-bis-(2-flu...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2ccccc2F)c2ccccc2F)n1
Show InChI InChI=1S/C22H20F2N2O6/c1-29-17-12-18(30-2)26-21(25-17)32-19(20(27)28)22(31-3,13-8-4-6-10-15(13)23)14-9-5-7-11-16(14)24/h4-12,19H,1-3H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
150n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
160n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Abl


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050798
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-(4-methylsul...)
Show SMILES COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)(Oc1ccc(SC)cc1)c1ccccc1
Show InChI InChI=1S/C24H26N2O6S/c1-24(16-9-7-6-8-10-16,32-17-11-13-18(33-5)14-12-17)21(22(27)30-4)31-23-25-19(28-2)15-20(26-23)29-3/h6-15,21H,1-5H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
160n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050789
PNG
(2-(4-Ethyl-6-methyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES CCc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C23H24N2O4/c1-4-19-15-16(2)24-22(25-19)29-20(21(26)27)23(28-3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20H,4H2,1-3H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
160n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from guinea pig cerebellum


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050801
PNG
(2-(4,6-Diethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-d...)
Show SMILES CCOc1cc(OCC)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C24H26N2O6/c1-4-30-19-16-20(31-5-2)26-23(25-19)32-21(22(27)28)24(29-3,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,21H,4-5H2,1-3H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
174n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050806
PNG
(2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-d...)
Show SMILES COC(C(Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
195n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from guinea pig cerebellum


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050791
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2ccc(C)cc2)c2ccc(C)cc2)n1
Show InChI InChI=1S/C24H26N2O6/c1-15-6-10-17(11-7-15)24(31-5,18-12-8-16(2)9-13-18)21(22(27)28)32-23-25-19(29-3)14-20(26-23)30-4/h6-14,21H,1-5H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
200n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50231738
PNG
(7,7-dimethyl-2-pyridin-2-ylethynyl-7,8-dihydro-6H-...)
Show SMILES CC1(C)CC(=O)c2ccc(nc2C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H16N2O/c1-18(2)11-16-15(17(21)12-18)9-8-14(20-16)7-6-13-5-3-4-10-19-13/h3-5,8-10H,11-12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
210n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050799
PNG
(3,3-Bis-(4-chloro-phenyl)-2-(4,6-dimethoxy-pyrimid...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C22H20Cl2N2O6/c1-29-17-12-18(30-2)26-21(25-17)32-19(20(27)28)22(31-3,13-4-8-15(23)9-5-13)14-6-10-16(24)11-7-14/h4-12,19H,1-3H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
245n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050809
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-(4-isopropyl...)
Show SMILES COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)(Oc1ccc(cc1)C(C)C)c1ccccc1
Show InChI InChI=1S/C26H30N2O6/c1-17(2)18-12-14-20(15-13-18)34-26(3,19-10-8-7-9-11-19)23(24(29)32-6)33-25-27-21(30-4)16-22(28-25)31-5/h7-17,23H,1-6H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
250n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50229978
PNG
(5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOL...)
Show SMILES Nc1n[nH]c2nnc(cc12)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Article
PubMed
310n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50229978
PNG
(5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOL...)
Show SMILES Nc1n[nH]c2nnc(cc12)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
310n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of ERK2


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Displayed 1 to 50 (of 895 total )  |  Next  |  Last  >>
Jump to: