BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 270 hits with Last Name = 'aja' and Initial = 't'   
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
Caspase-3


(Homo sapiens (human))
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.10n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
90n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
100n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.68E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.17E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Peptide Deformylase


(Escherichia coli (strain K12))
BDBM50291695
PNG
(CHEMBL84822 | H-PHOSPHONATE DERIVATIVE)
Show SMILES CCCC[C@H](OP(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H28N3O7P/c1-4-5-6-16(28-29(26)27)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16,29H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H,26,27)/t15-,16-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.70E+4n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Peptide deformylase


Bioorg Med Chem Lett 8: 2479-82 (1999)


Article DOI: 10.1016/s0960-894x(98)00443-0
BindingDB Entry DOI: 10.7270/Q2HX1BTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
4.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in murine tumor cells


J Med Chem 25: 518-22 (1982)


Article DOI: 10.1021/jm00347a007
BindingDB Entry DOI: 10.7270/Q2BC3XKF
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50378670
PNG
(CHEMBL600474)
Show SMILES N[C@@H](Cc1c(CCc2ccc3ccccc3c2)onc1C(O)=O)C(O)=O
Show InChI InChI=1S/C19H18N2O5/c20-15(18(22)23)10-14-16(26-21-17(14)19(24)25)8-6-11-5-7-12-3-1-2-4-13(12)9-11/h1-5,7,9,15H,6,8,10,20H2,(H,22,23)(H,24,25)/t15-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.20E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50109609
PNG
((2R)-2-amino-3-mercaptopropanoic acid | (2R)-2-ami...)
Show SMILES N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5.90E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50378666
PNG
(CHEMBL601837)
Show SMILES CC(N=Nc1ccc(cc1)[N+]([O-])=O)c1c(C)onc1C(O)=O
Show InChI InChI=1S/C13H12N4O5/c1-7(11-8(2)22-16-12(11)13(18)19)14-15-9-3-5-10(6-4-9)17(20)21/h3-7H,1-2H3,(H,18,19)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.00E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50378667
PNG
(CHEMBL604574)
Show SMILES CC(N=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(C)onc1C(O)=O
Show InChI InChI=1S/C15H11F6N3O3/c1-6(11-7(2)27-24-12(11)13(25)26)22-23-10-4-8(14(16,17)18)3-9(5-10)15(19,20)21/h3-6H,1-2H3,(H,25,26)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.40E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50378668
PNG
(CHEMBL606915)
Show SMILES CC(N=Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1c(CCc2ccc3ccccc3c2)onc1C(O)=O
Show InChI InChI=1S/C24H19N5O7/c1-14(25-26-19-10-9-18(28(32)33)13-20(19)29(34)35)22-21(36-27-23(22)24(30)31)11-7-15-6-8-16-4-2-3-5-17(16)12-15/h2-6,8-10,12-14H,7,11H2,1H3,(H,30,31)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.13E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50378669
PNG
(CHEMBL591770)
Show SMILES N[C@@H](Cc1c(CCc2cccc3ccccc23)onc1C(O)=O)C(O)=O
Show InChI InChI=1S/C19H18N2O5/c20-15(18(22)23)10-14-16(26-21-17(14)19(24)25)9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,15H,8-10,20H2,(H,22,23)(H,24,25)/t15-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.17E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Peptide Deformylase


(Escherichia coli (strain K12))
BDBM50071663
PNG
(CHEMBL309477 | H-PHOSPHONATE DERIVATIVE)
Show SMILES CCCCC(O[PH+](O)[O-])C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H28N3O7P/c1-4-5-6-16(28-29(26)27)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16,26,29H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.25E+5n/an/an/an/an/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Peptide deformylase


Bioorg Med Chem Lett 8: 2479-82 (1999)


Article DOI: 10.1016/s0960-894x(98)00443-0
BindingDB Entry DOI: 10.7270/Q2HX1BTV
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50378665
PNG
(CHEMBL590556)
Show SMILES CC(N=Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1c(C)onc1C(O)=O
Show InChI InChI=1S/C13H11N5O7/c1-6(11-7(2)25-16-12(11)13(19)20)14-15-9-4-3-8(17(21)22)5-10(9)18(23)24/h3-6H,1-2H3,(H,19,20)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.47E+5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50214095
PNG
(CHEMBL248713 | CHEMBL511394 | N-((5-(3-(5-fluoro-1...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4ccc(F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,23H,2,8H2,1H3,(H,26,27)(H,25,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


Bioorg Med Chem 16: 7167-76 (2008)


Article DOI: 10.1016/j.bmc.2008.06.042
BindingDB Entry DOI: 10.7270/Q2FJ2GKB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50262025
PNG
(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]p...)
Show SMILES COc1ccc(cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ccc12)C(=O)NN1CCOCC1
Show InChI InChI=1S/C24H22F2N6O3/c1-34-20-6-2-14(24(33)31-32-8-10-35-11-9-32)12-17(20)22-16-4-7-21(28-23(16)30-29-22)27-19-5-3-15(25)13-18(19)26/h2-7,12-13H,8-11H2,1H3,(H,31,33)(H2,27,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK (unknown origin)


Bioorg Med Chem 16: 7167-76 (2008)


Article DOI: 10.1016/j.bmc.2008.06.042
BindingDB Entry DOI: 10.7270/Q2FJ2GKB
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197001
PNG
(CHEMBL238539 | N-[2'-(isoxazol-5-ylsulfamoyl)-4-ox...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C26H28N4O5S/c1-26(2,3)16-24(31)30(4)17-19-15-18(25-27-13-14-34-25)9-10-20(19)21-7-5-6-8-22(21)36(32,33)29-23-11-12-28-35-23/h5-15,29H,16-17H2,1-4H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197003
PNG
(CHEMBL241460 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-(2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)COCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C43H49N5O12S/c1-31(49)27-36(50)13-9-32-7-11-35(12-8-32)46-40(51)16-19-55-21-22-56-23-24-57-25-26-58-30-42(52)48(2)29-34-28-33(43-44-18-20-59-43)10-14-37(34)38-5-3-4-6-39(38)61(53,54)47-41-15-17-45-60-41/h3-8,10-12,14-15,17-18,20,28,47H,9,13,16,19,21-27,29-30H2,1-2H3,(H,46,51)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197002
PNG
(CHEMBL268201 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-{2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)Cc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
Show InChI InChI=1S/C51H57N5O13S/c1-37(57)33-43(58)15-9-38-7-13-42(14-8-38)54-48(59)20-23-63-25-26-64-27-28-65-29-30-66-31-32-67-44-16-10-39(11-17-44)34-50(60)56(2)36-41-35-40(51-52-22-24-68-51)12-18-45(41)46-5-3-4-6-47(46)70(61,62)55-49-19-21-53-69-49/h3-8,10-14,16-19,21-22,24,35,55H,9,15,20,23,25-34,36H2,1-2H3,(H,54,59)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.60n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-8


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197000
PNG
(CHEMBL429019 | N-(35-{[4-(3,5-dioxohexyl)phenyl]ca...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C62H86N6O20S/c1-49(69)46-54(70)16-12-50-10-14-53(15-11-50)66-59(72)19-23-76-26-28-78-30-32-80-34-36-82-38-40-84-42-44-86-45-43-85-41-39-83-37-35-81-33-31-79-29-27-77-24-21-63-58(71)8-5-9-61(73)68(2)48-52-47-51(62-64-22-25-87-62)13-17-55(52)56-6-3-4-7-57(56)89(74,75)67-60-18-20-65-88-60/h3-4,6-7,10-11,13-15,17-18,20,22,25,47,67H,5,8-9,12,16,19,21,23-24,26-46,48H2,1-2H3,(H,63,71)(H,66,72)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.70n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197004
PNG
(3-{2-[2-(2-{2-[2-(2-{2-[4-(3,5-dioxo-hexyl)-phenyl...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C50H63N5O15S/c1-38(56)35-43(57)13-9-39-7-11-42(12-8-39)53-47(58)16-20-62-23-25-64-27-29-66-31-33-68-34-32-67-30-28-65-26-24-63-21-17-49(59)55(2)37-41-36-40(50-51-19-22-69-50)10-14-44(41)45-5-3-4-6-46(45)71(60,61)54-48-15-18-52-70-48/h3-8,10-12,14-15,18-19,22,36,54H,9,13,16-17,20-21,23-35,37H2,1-2H3,(H,53,58)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50145661
PNG
((S)-3-{(S)-4-Methyl-2-[(naphthalen-1-ylaminooxalyl...)
Show SMILES CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H25N3O6/c1-13(2)10-18(20(29)23-15(12-26)11-19(27)28)25-22(31)21(30)24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12-13,15,18H,10-11H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)(H,27,28)/t15-,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-3


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50195706
PNG
(3-(5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-2-(p...)
Show SMILES CCCOC(=O)N1CCc2c(OCCc3nc(oc3C)-c3ccccc3)ccc(CCC(O)=O)c2C1
Show InChI InChI=1S/C28H32N2O6/c1-3-16-35-28(33)30-15-13-22-23(18-30)20(10-12-26(31)32)9-11-25(22)34-17-14-24-19(2)36-27(29-24)21-7-5-4-6-8-21/h4-9,11H,3,10,12-18H2,1-2H3,(H,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-3


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50195704
PNG
(3-(2-(isobutoxycarbonyl)-5-(2-(5-methyl-2-phenylox...)
Show SMILES CC(C)COC(=O)N1CCc2c(OCCc3nc(oc3C)-c3ccccc3)ccc(CCC(O)=O)c2C1
Show InChI InChI=1S/C29H34N2O6/c1-19(2)18-36-29(34)31-15-13-23-24(17-31)21(10-12-27(32)33)9-11-26(23)35-16-14-25-20(3)37-28(30-25)22-7-5-4-6-8-22/h4-9,11,19H,10,12-18H2,1-3H3,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50195699
PNG
(5-[2-(2-biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy...)
Show SMILES CCCOC(=O)N1CCc2c(OCCc3nc(oc3C)-c3ccc(cc3)-c3ccccc3)ccc(CCC(O)=O)c2C1
Show InChI InChI=1S/C34H36N2O6/c1-3-20-41-34(39)36-19-17-28-29(22-36)26(14-16-32(37)38)13-15-31(28)40-21-18-30-23(2)42-33(35-30)27-11-9-25(10-12-27)24-7-5-4-6-8-24/h4-13,15H,3,14,16-22H2,1-2H3,(H,37,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50196999
PNG
(CHEMBL413001 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-{2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
Show InChI InChI=1S/C52H59N5O13S/c1-38(58)35-44(59)16-9-39-7-14-43(15-8-39)55-49(60)22-25-64-27-28-65-29-30-66-31-32-67-33-34-68-45-17-10-40(11-18-45)12-20-51(61)57(2)37-42-36-41(52-53-24-26-69-52)13-19-46(42)47-5-3-4-6-48(47)71(62,63)56-50-21-23-54-70-50/h3-8,10-11,13-15,17-19,21,23-24,26,36,56H,9,12,16,20,22,25,27-35,37H2,1-2H3,(H,55,60)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21.6n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50195703
PNG
(3-(5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-2-((...)
Show SMILES Cc1oc(nc1CCOc1ccc(CCC(O)=O)c2CN(CCc12)C(=O)OCC#C)-c1ccccc1
Show InChI InChI=1S/C28H28N2O6/c1-3-16-35-28(33)30-15-13-22-23(18-30)20(10-12-26(31)32)9-11-25(22)34-17-14-24-19(2)36-27(29-24)21-7-5-4-6-8-21/h1,4-9,11H,10,12-18H2,2H3,(H,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 24n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50085044
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-1


(Mus musculus)
BDBM50145661
PNG
((S)-3-{(S)-4-Methyl-2-[(naphthalen-1-ylaminooxalyl...)
Show SMILES CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H25N3O6/c1-13(2)10-18(20(29)23-15(12-26)11-19(27)28)25-22(31)21(30)24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12-13,15,18H,10-11H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)(H,27,28)/t15-,18-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards mouse Caspase-1


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50195705
PNG
(5-[2-(2-biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy...)
Show SMILES Cc1oc(nc1CCOc1ccc(CCC(O)=O)c2CN(CCc12)C(=O)OCC(C)(C)C)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C36H40N2O6/c1-24-31(37-34(44-24)28-12-10-26(11-13-28)25-8-6-5-7-9-25)19-21-42-32-16-14-27(15-17-33(39)40)30-22-38(20-18-29(30)32)35(41)43-23-36(2,3)4/h5-14,16H,15,17-23H2,1-4H3,(H,39,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards mouse Caspase-1


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-6


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50021461
PNG
(CHEMBL3289927)
Show SMILES CCOC(OCC)c1ccc(\C=C2/CN(C)C\C(=C/c3ccc(cc3)C(OCC)OCC)C2=O)cc1
Show InChI InChI=1S/C30H39NO5/c1-6-33-29(34-7-2)24-14-10-22(11-15-24)18-26-20-31(5)21-27(28(26)32)19-23-12-16-25(17-13-23)30(35-8-3)36-9-4/h10-19,29-30H,6-9,20-21H2,1-5H3/b26-18+,27-19+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method


Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197005
PNG
(CHEMBL436821 | N-[4-{2-[2-(2-{2-[4-(3,5-dioxo-hexy...)
Show SMILES CN(Cc1cc(OCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C44H56N4O11S/c1-32(49)28-36(50)15-12-33-10-13-35(14-11-33)46-41(51)19-21-55-22-23-56-24-25-57-26-27-58-37-16-17-38(34(29-37)31-48(5)43(52)30-44(2,3)4)39-8-6-7-9-40(39)60(53,54)47-42-18-20-45-59-42/h6-11,13-14,16-18,20,29,47H,12,15,19,21-28,30-31H2,1-5H3,(H,46,51)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44.9n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50195702
PNG
(3-[4-[2-(2-biphenyl-4-yl-5-methyl-oxazol-4-yl)-eth...)
Show SMILES CC(C)OC(=O)NCc1cc(OCCc2nc(oc2C)-c2ccc(cc2)-c2ccccc2)ccc1CCC(O)=O
Show InChI InChI=1S/C32H34N2O6/c1-21(2)39-32(37)33-20-27-19-28(15-13-25(27)14-16-30(35)36)38-18-17-29-22(3)40-31(34-29)26-11-9-24(10-12-26)23-7-5-4-6-8-23/h4-13,15,19,21H,14,16-18,20H2,1-3H3,(H,33,37)(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 48n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of tritium labeled ligand from human PPARgamma by SPA assay


Bioorg Med Chem Lett 16: 6293-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.028
BindingDB Entry DOI: 10.7270/Q23R0TNK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50021471
PNG
(CHEMBL3289937)
Show SMILES CN(C)c1ccc(\C=C2\CN(C)C\C(=C/c3ccc(cc3[N+]([O-])=O)N(C)C)C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H27N5O5/c1-25(2)20-8-6-16(22(12-20)28(31)32)10-18-14-27(5)15-19(24(18)30)11-17-7-9-21(26(3)4)13-23(17)29(33)34/h6-13H,14-15H2,1-5H3/b18-10-,19-11+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 57n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method


Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 62n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) after 5 mins by Ellman's method


Eur J Med Chem 83: 355-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.034
BindingDB Entry DOI: 10.7270/Q2862J10
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50104286
PNG
(CHEMBL3593715)
Show SMILES O=c1[nH]c(nc2CCCCc12)N1CCN(Cc2ccncc2)CC1
Show InChI InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 71n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50104286
PNG
(CHEMBL3593715)
Show SMILES O=c1[nH]c(nc2CCCCc12)N1CCN(Cc2ccncc2)CC1
Show InChI InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 71n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (human))
BDBM50241294
PNG
(CHEMBL240954 | SL-0101 | kaempferol 3-O-(3'',4''-d...)
Show SMILES C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)cc2)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
Show InChI InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-29,31-32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 89n/an/an/an/an/an/a



NPO-International Laboratory of Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of his-tagged active RSK2 (unknown origin) expressed in Sf9 cells after 10 to 45 mins by ELISA


Eur J Med Chem 86: 103-12 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.011
BindingDB Entry DOI: 10.7270/Q2MG7R51
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM5768
PNG
((4-butoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)(phenyl)m...)
Show SMILES CCCCOc1c(cnc2[nH]ncc12)C(=O)c1ccccc1
Show InChI InChI=1S/C17H17N3O2/c1-2-3-9-22-16-13(10-18-17-14(16)11-19-20-17)15(21)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


Bioorg Med Chem 16: 7167-76 (2008)


Article DOI: 10.1016/j.bmc.2008.06.042
BindingDB Entry DOI: 10.7270/Q2FJ2GKB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50145670
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H26N2O6/c1-14(2)10-18(22(29)23-16(12-25)11-21(27)28)24-20(26)13-30-19-9-5-7-15-6-3-4-8-17(15)19/h3-9,12,14,16,18H,10-11,13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)/t16-,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 135n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-3


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 155n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-9


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 270 total )  |  Next  |  Last  >>
Jump to: