BindingDB logo
myBDB logout

PubMed code 22739090

Compile data set for download or QSAR
Found 86 hits of Enzyme Inhibition Constant Data   
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
Dihydrofolate reductase


(Homo sapiens (Human))
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 |r|
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

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

DrugBank
PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
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 |r|
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

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 85n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
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
n/an/a 230n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 290n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 430n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 480n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387417
PNG
(CHEMBL2047241)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C17H13FN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387412
PNG
(CHEMBL2047252)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 6.80E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387409
PNG
(CHEMBL2047246)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(F)c2)[nH]1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387418
PNG
(CHEMBL2047245)
Show SMILES CC(C)c1ccc(Nc2[nH]c(N)nc3cc4ccccc4c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.80E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387418
PNG
(CHEMBL2047245)
Show SMILES CC(C)c1ccc(Nc2[nH]c(N)nc3cc4ccccc4c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.17E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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

Article
PubMed
n/an/a 1.22E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 1.29E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387412
PNG
(CHEMBL2047252)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50387412
PNG
(CHEMBL2047252)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50387418
PNG
(CHEMBL2047245)
Show SMILES CC(C)c1ccc(Nc2[nH]c(N)nc3cc4ccccc4c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387418
PNG
(CHEMBL2047245)
Show SMILES CC(C)c1ccc(Nc2[nH]c(N)nc3cc4ccccc4c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50387418
PNG
(CHEMBL2047245)
Show SMILES CC(C)c1ccc(Nc2[nH]c(N)nc3cc4ccccc4c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387418
PNG
(CHEMBL2047245)
Show SMILES CC(C)c1ccc(Nc2[nH]c(N)nc3cc4ccccc4c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50387412
PNG
(CHEMBL2047252)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387412
PNG
(CHEMBL2047252)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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

Article
PubMed
n/an/a 1.89E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387416
PNG
(CHEMBL2047242)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.96E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387419
PNG
(CHEMBL2047244)
Show SMILES CC(C)c1ccccc1Nc1[nH]c(N)nc2cc3ccccc3c12
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-16(14)22-19-18-15-9-4-3-7-13(15)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.17E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387413
PNG
(CHEMBL2047250)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(cc2)C(F)(F)F)[nH]1
Show InChI InChI=1S/C18H13F3N4/c19-18(20,21)11-5-7-12(8-6-11)23-16-15-13-4-2-1-3-10(13)9-14(15)24-17(22)25-16/h1-9,23H,(H3,22,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.31E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.41E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 2.90E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387414
PNG
(CHEMBL2047249)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Br)cc2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.01E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387414
PNG
(CHEMBL2047249)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Br)cc2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.89E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387418
PNG
(CHEMBL2047245)
Show SMILES CC(C)c1ccc(Nc2[nH]c(N)nc3cc4ccccc4c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.26E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387411
PNG
(CHEMBL2047251)
Show SMILES COc1cccc(Nc2[nH]c(N)nc3cc4ccccc4c23)c1
Show InChI InChI=1S/C18H16N4O/c1-23-13-7-4-6-12(10-13)20-17-16-14-8-3-2-5-11(14)9-15(16)21-18(19)22-17/h2-10,20H,1H3,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387408
PNG
(CHEMBL2047243)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccccc2)[nH]1
Show InChI InChI=1S/C17H14N4/c18-17-20-14-10-11-6-4-5-9-13(11)15(14)16(21-17)19-12-7-2-1-3-8-12/h1-10,19H,(H3,18,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.31E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387409
PNG
(CHEMBL2047246)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(F)c2)[nH]1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.57E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387412
PNG
(CHEMBL2047252)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.29E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387411
PNG
(CHEMBL2047251)
Show SMILES COc1cccc(Nc2[nH]c(N)nc3cc4ccccc4c23)c1
Show InChI InChI=1S/C18H16N4O/c1-23-13-7-4-6-12(10-13)20-17-16-14-8-3-2-5-11(14)9-15(16)21-18(19)22-17/h2-10,20H,1H3,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.55E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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

Article
PubMed
n/an/a 8.31E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387417
PNG
(CHEMBL2047241)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C17H13FN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.93E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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

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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.26E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387416
PNG
(CHEMBL2047242)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.34E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387408
PNG
(CHEMBL2047243)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccccc2)[nH]1
Show InChI InChI=1S/C17H14N4/c18-17-20-14-10-11-6-4-5-9-13(11)15(14)16(21-17)19-12-7-2-1-3-8-12/h1-10,19H,(H3,18,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.71E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 1.72E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.97E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387413
PNG
(CHEMBL2047250)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(cc2)C(F)(F)F)[nH]1
Show InChI InChI=1S/C18H13F3N4/c19-18(20,21)11-5-7-12(8-6-11)23-16-15-13-4-2-1-3-10(13)9-14(15)24-17(22)25-16/h1-9,23H,(H3,22,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50387411
PNG
(CHEMBL2047251)
Show SMILES COc1cccc(Nc2[nH]c(N)nc3cc4ccccc4c23)c1
Show InChI InChI=1S/C18H16N4O/c1-23-13-7-4-6-12(10-13)20-17-16-14-8-3-2-5-11(14)9-15(16)21-18(19)22-17/h2-10,20H,1H3,(H3,19,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50387409
PNG
(CHEMBL2047246)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(F)c2)[nH]1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50387407
PNG
(CHEMBL2047253)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2F)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387408
PNG
(CHEMBL2047243)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccccc2)[nH]1
Show InChI InChI=1S/C17H14N4/c18-17-20-14-10-11-6-4-5-9-13(11)15(14)16(21-17)19-12-7-2-1-3-8-12/h1-10,19H,(H3,18,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50387415
PNG
(CHEMBL2047248)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387411
PNG
(CHEMBL2047251)
Show SMILES COc1cccc(Nc2[nH]c(N)nc3cc4ccccc4c23)c1
Show InChI InChI=1S/C18H16N4O/c1-23-13-7-4-6-12(10-13)20-17-16-14-8-3-2-5-11(14)9-15(16)21-18(19)22-17/h2-10,20H,1H3,(H3,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50387408
PNG
(CHEMBL2047243)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccccc2)[nH]1
Show InChI InChI=1S/C17H14N4/c18-17-20-14-10-11-6-4-5-9-13(11)15(14)16(21-17)19-12-7-2-1-3-8-12/h1-10,19H,(H3,18,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387412
PNG
(CHEMBL2047252)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)c(Cl)c2)[nH]1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-8,21H,(H3,20,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387419
PNG
(CHEMBL2047244)
Show SMILES CC(C)c1ccccc1Nc1[nH]c(N)nc2cc3ccccc3c12
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-16(14)22-19-18-15-9-4-3-7-13(15)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50387410
PNG
(CHEMBL2047247)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387419
PNG
(CHEMBL2047244)
Show SMILES CC(C)c1ccccc1Nc1[nH]c(N)nc2cc3ccccc3c12
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-16(14)22-19-18-15-9-4-3-7-13(15)11-17(18)23-20(21)24-19/h3-12,22H,1-2H3,(H3,21,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387417
PNG
(CHEMBL2047241)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C17H13FN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.76E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387409
PNG
(CHEMBL2047246)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(F)c2)[nH]1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387413
PNG
(CHEMBL2047250)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(cc2)C(F)(F)F)[nH]1
Show InChI InChI=1S/C18H13F3N4/c19-18(20,21)11-5-7-12(8-6-11)23-16-15-13-4-2-1-3-10(13)9-14(15)24-17(22)25-16/h1-9,23H,(H3,22,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50387414
PNG
(CHEMBL2047249)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2ccc(Br)cc2)[nH]1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a>3.40E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50387416
PNG
(CHEMBL2047242)
Show SMILES Nc1nc2cc3ccccc3c2c(Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-9,20H,(H3,19,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%