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Compile Data Set for Download or QSAR

Found 146 hits with Last Name = 'irie' and Initial = 'j'   
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
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 6n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443052
PNG
(CHEMBL3087936)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H17N3O7P2S/c20-27(21,22)16(28(23,24)25)19-14-12-7-13(29-15(12)18-8-17-14)9-1-3-10(4-2-9)26-11-5-6-11/h1-4,7-8,11,16H,5-6H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 14n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421094
PNG
(CHEMBL2088339)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
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n/an/a 18n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115351
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H29N5O4/c1-19-4-8-21(9-5-19)37-22-10-6-20(7-11-22)31-28(34)33-14-12-32(13-15-33)27-23-16-25(35-2)26(36-3)17-24(23)29-18-30-27/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115302
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)C)c2cc1OC
Show InChI InChI=1S/C24H29N5O3/c1-16(2)17-5-7-18(8-6-17)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115335
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H26ClN5O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,31,34)
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50432306
PNG
(CHEMBL2347862)
Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 22n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115347
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)(C)C)c2cc1OC
Show InChI InChI=1S/C25H31N5O3/c1-25(2,3)17-6-8-18(9-7-17)28-24(31)30-12-10-29(11-13-30)23-19-14-21(32-4)22(33-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,31)
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n/an/a 30n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50138725
PNG
((1-phosphono-2-pyridin-3-yl-ethyl)-phosphonic acid...)
Show SMILES OP(O)(=O)C(Cc1cccnc1)P(O)(O)=O
Show InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 33n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50115302
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)C)c2cc1OC
Show InChI InChI=1S/C24H29N5O3/c1-16(2)17-5-7-18(8-6-17)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)
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n/an/a 50n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mast/stem cell growth factor receptor (c-Kit kinase)


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50115301
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
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n/an/a 50n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mast/stem cell growth factor receptor (c-Kit kinase)


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50115302
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)C)c2cc1OC
Show InChI InChI=1S/C24H29N5O3/c1-16(2)17-5-7-18(8-6-17)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)
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n/an/a 50n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Flt3 kinase


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50115301
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
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n/an/a 50n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor alpha


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115299
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4cccc5ccccc45)cc3)c2cc1OC
Show InChI InChI=1S/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37)
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n/an/a 50n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115331
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Cc4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H29N5O3/c1-35-25-17-23-24(18-26(25)36-2)29-19-30-27(23)32-12-14-33(15-13-32)28(34)31-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-11,17-19H,12-16H2,1-2H3,(H,31,34)
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n/an/a 60n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115302
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)C)c2cc1OC
Show InChI InChI=1S/C24H29N5O3/c1-16(2)17-5-7-18(8-6-17)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)
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n/an/a 80n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115319
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Nc4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H28N6O3/c1-35-24-16-22-23(17-25(24)36-2)28-18-29-26(22)32-12-14-33(15-13-32)27(34)31-21-10-8-20(9-11-21)30-19-6-4-3-5-7-19/h3-11,16-18,30H,12-15H2,1-2H3,(H,31,34)
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n/an/a 80n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115301
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
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n/an/a 80n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50115302
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)C)c2cc1OC
Show InChI InChI=1S/C24H29N5O3/c1-16(2)17-5-7-18(8-6-17)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)
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n/an/a 90n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor alpha


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115308
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1ccccc1Oc1ccc(NC(=O)N2CCN(CC2)c2ncnc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C28H29N5O5/c1-35-23-6-4-5-7-24(23)38-20-10-8-19(9-11-20)31-28(34)33-14-12-32(13-15-33)27-21-16-25(36-2)26(37-3)17-22(21)29-18-30-27/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)
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n/an/a 100n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115354
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=S)Nc3ccc(Br)c(Cl)c3)c2cc1OC
Show InChI InChI=1S/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31)
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n/an/a 100n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115306
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES CCCc1ccc(NC(=O)N2CCN(CC2)c2ncnc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C24H29N5O3/c1-4-5-17-6-8-18(9-7-17)27-24(30)29-12-10-28(11-13-29)23-19-14-21(31-2)22(32-3)15-20(19)25-16-26-23/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,30)
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n/an/a 110n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115301
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
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n/an/a 130n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50115298
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Br)cc3)c2cc1OC
Show InChI InChI=1S/C21H22BrN5O3/c1-29-18-11-16-17(12-19(18)30-2)23-13-24-20(16)26-7-9-27(10-8-26)21(28)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,28)
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n/an/a 130n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mast/stem cell growth factor receptor (c-Kit kinase)


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115327
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccc(N)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H28N6O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14,28H2,1-2H3,(H,31,34)
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n/an/a 150n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115334
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=[SH+])[N-]c3ccc(Cl)c(c3)[N+]([O-])=O)c2cc1OC
Show InChI InChI=1S/C21H21ClN6O4S/c1-31-18-10-14-16(11-19(18)32-2)23-12-24-20(14)26-5-7-27(8-6-26)21(33)25-13-3-4-15(22)17(9-13)28(29)30/h3-4,9-12H,5-8H2,1-2H3,(H,25,33)
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n/an/a 160n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115311
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=[SH+])[N-]c3cccc(c3)[N+]([O-])=O)c2cc1OC
Show InChI InChI=1S/C21H22N6O4S/c1-30-18-11-16-17(12-19(18)31-2)22-13-23-20(16)25-6-8-26(9-7-25)21(32)24-14-4-3-5-15(10-14)27(28)29/h3-5,10-13H,6-9H2,1-2H3,(H,24,32)
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n/an/a 190n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022664
PNG
(CHEMBL3299048)
Show SMILES Cc1ccc(cc1)-c1cc2c(NCCP(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C15H16N3O3PS/c1-10-2-4-11(5-3-10)13-8-12-14(16-6-7-22(19,20)21)17-9-18-15(12)23-13/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)(H2,19,20,21)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022665
PNG
(CHEMBL3299049)
Show SMILES Cc1ccc(cc1)-c1cc2c(CCP(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C15H15N2O3PS/c1-10-2-4-11(5-3-10)14-8-12-13(6-7-21(18,19)20)16-9-17-15(12)22-14/h2-5,8-9H,6-7H2,1H3,(H2,18,19,20)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022666
PNG
(CHEMBL3299050)
Show SMILES Cc1ccc(cc1)-c1cc2c(NCC(O)=O)ncnc2s1
Show InChI InChI=1S/C15H13N3O2S/c1-9-2-4-10(5-3-9)12-6-11-14(16-7-13(19)20)17-8-18-15(11)21-12/h2-6,8H,7H2,1H3,(H,19,20)(H,16,17,18)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022667
PNG
(CHEMBL3299051)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NCP(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H13ClN3O3PS/c1-8-2-3-9(4-11(8)15)12-5-10-13(18-7-22(19,20)21)16-6-17-14(10)23-12/h2-6H,7H2,1H3,(H,16,17,18)(H2,19,20,21)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022668
PNG
(CHEMBL3299149)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C20H17ClN3O3PS/c1-12-7-8-14(9-16(12)21)17-10-15-18(22-11-23-20(15)29-17)24-19(28(25,26)27)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,22,23,24)(H2,25,26,27)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022663
PNG
(CHEMBL3299047)
Show SMILES Cc1ccc(cc1)-c1cc2c(NCP(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443052
PNG
(CHEMBL3087936)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H17N3O7P2S/c20-27(21,22)16(28(23,24)25)19-14-12-7-13(29-15(12)18-8-17-14)9-1-3-10(4-2-9)26-11-5-6-11/h1-4,7-8,11,16H,5-6H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50432306
PNG
(CHEMBL2347862)
Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421094
PNG
(CHEMBL2088339)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373092
PNG
(CHEMBL261311)
Show SMILES OP(O)(=O)CCc1cccnc1
Show InChI InChI=1S/C7H10NO3P/c9-12(10,11)5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H2,9,10,11)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50138725
PNG
((1-phosphono-2-pyridin-3-yl-ethyl)-phosphonic acid...)
Show SMILES OP(O)(=O)C(Cc1cccnc1)P(O)(O)=O
Show InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115344
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES CCCCc1ccc(NC(=O)N2CCN(CC2)c2ncnc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C25H31N5O3/c1-4-5-6-18-7-9-19(10-8-18)28-25(31)30-13-11-29(12-14-30)24-20-15-22(32-2)23(33-3)16-21(20)26-17-27-24/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,28,31)
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n/an/a 210n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115326
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=S)Nc3ccc(Br)cc3)c2cc1OC
Show InChI InChI=1S/C21H22BrN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-7-9-27(10-8-26)21(30)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
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n/an/a 220n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115350
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(OC(C)C)cc3)c2cc1OC
Show InChI InChI=1S/C24H29N5O4/c1-16(2)33-18-7-5-17(6-8-18)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)
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n/an/a 230n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50115301
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
Show InChI InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
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n/an/a 230n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Flt3 kinase


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115295
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)[N+]([O-])=O)c2cc1OC
Show InChI InChI=1S/C21H22N6O5/c1-31-18-11-16-17(12-19(18)32-2)22-13-23-20(16)25-7-9-26(10-8-25)21(28)24-14-3-5-15(6-4-14)27(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)
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n/an/a 240n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115337
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)-c3ccccc3)c2cc1OC
Show InChI InChI=1S/C27H27N5O3/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
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n/an/a 260n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115298
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Br)cc3)c2cc1OC
Show InChI InChI=1S/C21H22BrN5O3/c1-29-18-11-16-17(12-19(18)30-2)23-13-24-20(16)26-7-9-27(10-8-26)21(28)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,28)
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n/an/a 270n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50115338
PNG
(4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-car...)
Show SMILES COc1cc2ncnc(N3CCN(CC3)C(=S)Nc3ccc(cc3)C(C)(C)C)c2cc1OC
Show InChI InChI=1S/C25H31N5O2S/c1-25(2,3)17-6-8-18(9-7-17)28-24(33)30-12-10-29(11-13-30)23-19-14-21(31-4)22(32-5)15-20(19)26-16-27-23/h6-9,14-16H,10-13H2,1-5H3,(H,28,33)
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n/an/a 290n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor beta phosphorylation


J Med Chem 45: 3057-66 (2002)


BindingDB Entry DOI: 10.7270/Q2RX9BDP
More data for this
Ligand-Target Pair
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