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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 4671   
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
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM8826
PNG
(3-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)-1...)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(cc2)-c2csc3ncnc(N)c23)c1
Show InChI InChI=1S/C20H17N5OS/c1-12-3-2-4-15(9-12)25-20(26)24-14-7-5-13(6-8-14)16-10-27-19-17(16)18(21)22-11-23-19/h2-11H,1H3,(H2,21,22,23)(H2,24,25,26)
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Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM8870
PNG
(3-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)-1...)
Show SMILES Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
Show InChI InChI=1S/C19H14ClN5OS/c20-12-2-1-3-14(8-12)25-19(26)24-13-6-4-11(5-7-13)15-9-27-18-16(15)17(21)22-10-23-18/h1-10H,(H2,21,22,23)(H2,24,25,26)
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n/an/a 3n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50205546
PNG
((Z)-3-((4-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-i...)
Show SMILES OC(=O)CCC1CCCc2[nH]c(\C=C3/C(=O)Nc4ccc(cc34)C(O)=O)cc12
Show InChI InChI=1S/C21H20N2O5/c24-19(25)7-5-11-2-1-3-17-14(11)9-13(22-17)10-16-15-8-12(21(27)28)4-6-18(15)23-20(16)26/h4,6,8-11,22H,1-3,5,7H2,(H,23,26)(H,24,25)(H,27,28)/b16-10-
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n/an/a 4n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM4635
PNG
(2-chloro-4-fluoro-5-{[6-methoxy-7-(2-methoxyethoxy...)
Show SMILES COCCOc1cc2nncc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
Show InChI InChI=1S/C18H17ClFN3O4/c1-25-3-4-27-18-8-13-10(5-17(18)26-2)15(9-21-23-13)22-14-7-16(24)11(19)6-12(14)20/h5-9,24H,3-4H2,1-2H3,(H,22,23)
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Article
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n/an/a 4n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM8813
PNG
(3-(4-{4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl}...)
Show SMILES Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
Show InChI InChI=1S/C21H19N5OS/c1-12-4-3-5-16(10-12)26-21(27)25-15-8-6-14(7-9-15)17-13(2)28-20-18(17)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
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PubMed
n/an/a 6n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM4628
PNG
(Anilinoquinazoline deriv. 11 | CHEMBL286160 | KDR ...)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
Show InChI InChI=1S/C18H17ClFN3O3/c1-24-5-6-26-17-9-15-12(8-16(17)25-2)18(22-10-21-15)23-14-4-3-11(19)7-13(14)20/h3-4,7-10H,5-6H2,1-2H3,(H,21,22,23)
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Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50168397
PNG
(2,4-Difluoro-5-[5-isopropyl-6-(5-methyl-oxazol-2-y...)
Show SMILES CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
Show InChI InChI=1S/C21H20F2N6O3/c1-10(2)17-13(21-24-7-11(3)32-21)8-29-18(17)19(25-9-26-29)27-16-5-12(20(30)28-31-4)14(22)6-15(16)23/h5-10H,1-4H3,(H,28,30)(H,25,26,27)
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PubMed
n/an/a 8n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM8860
PNG
(3-{4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyri...)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(cc2)-c2c(CCCO)sc3ncnc(N)c23)c1
Show InChI InChI=1S/C23H23N5O2S/c1-14-4-2-5-17(12-14)28-23(30)27-16-9-7-15(8-10-16)19-18(6-3-11-29)31-22-20(19)21(24)25-13-26-22/h2,4-5,7-10,12-13,29H,3,6,11H2,1H3,(H2,24,25,26)(H2,27,28,30)
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PubMed
n/an/a 15n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM19
PNG
((2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3...)
Show SMILES NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM4882
PNG
((Z)-3-[(3-(2-Carboxyethyl)-4-methylpyrrol-2-yl)met...)
Show SMILES Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CCC(O)=O
Show InChI InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
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Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Shanghai Jiaotong University



Assay Description
Inhibition assay using KDR.


Chem Biol Drug Des 69: 204-11 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00488.x
BindingDB Entry DOI: 10.7270/Q2ZG6QQH
More data for this
Ligand-Target Pair