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Compile Data Set for Download or QSAR

Found 357 hits with Last Name = 'hou' and Initial = 'dr'   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089 | US10294227, Code 506)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
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0.800n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Competitive inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as su...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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5.60n/an/an/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM10854
PNG
(4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...)
Show SMILES CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2cnc[nH]2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O |r|
Show InChI InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
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20 -45.7n/an/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Chem Biol 12: 65-76 (2005)


Article DOI: 10.1016/j.chembiol.2004.10.013
BindingDB Entry DOI: 10.7270/Q23F4MV6
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM10853
PNG
((2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(...)
Show SMILES CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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3.30E+4 -26.6n/an/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Chem Biol 12: 65-76 (2005)


Article DOI: 10.1016/j.chembiol.2004.10.013
BindingDB Entry DOI: 10.7270/Q23F4MV6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P] ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184776
PNG
(CHEMBL3824233 | US10294227, Code 518)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N2CCCC2)c2ncnc(N)c12
Show InChI InChI=1S/C28H40N8O3/c1-28(2,3)39-27(37)32-21-8-7-19(17-22(21)38-4)24-23-25(29)30-18-31-26(23)36(33-24)16-15-34-13-9-20(10-14-34)35-11-5-6-12-35/h7-8,17-18,20H,5-6,9-16H2,1-4H3,(H,32,37)(H2,29,30,31)
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n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089 | US10294227, Code 506)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
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n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089 | US10294227, Code 506)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
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n/an/a<0.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P] ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184777
PNG
(CHEMBL3823104 | US10294227, Code 519)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N2CCCCC2)c2ncnc(N)c12
Show InChI InChI=1S/C29H42N8O3/c1-29(2,3)40-28(38)33-22-9-8-20(18-23(22)39-4)25-24-26(30)31-19-32-27(24)37(34-25)17-16-35-14-10-21(11-15-35)36-12-6-5-7-13-36/h8-9,18-19,21H,5-7,10-17H2,1-4H3,(H,33,38)(H2,30,31,32)
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n/an/a 0.600n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50172079
PNG
(CHEMBL3809489)
Show SMILES Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1 |r|
Show InChI InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of wild-type human partial length AXL (R497 to Y821 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substr...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50172079
PNG
(CHEMBL3809489)
Show SMILES Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1 |r|
Show InChI InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as subst...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184786
PNG
(CHEMBL3824116 | US10294227, Code 565)
Show SMILES COc1cc(ccc1CC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C27H39N7O3/c1-27(2,3)37-22(35)16-18-7-8-19(15-21(18)36-6)24-23-25(28)29-17-30-26(23)34(31-24)14-13-33-11-9-20(10-12-33)32(4)5/h7-8,15,17,20H,9-14,16H2,1-6H3,(H2,28,29,30)
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n/an/a 1n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184785
PNG
(CHEMBL3823620 | US10294227, Code 553)
Show SMILES CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C26H37N7O2/c1-26(2,3)35-21(34)16-18-6-8-19(9-7-18)23-22-24(27)28-17-29-25(22)33(30-23)15-14-32-12-10-20(11-13-32)31(4)5/h6-9,17,20H,10-16H2,1-5H3,(H2,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50455346
PNG
(CHEMBL4218175)
Show SMILES CNc1ncc2c(nn(CC3CCCC3)c2n1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C23H31N7/c1-24-23-25-15-20-21(27-30(22(20)26-23)16-17-5-3-4-6-17)18-7-9-19(10-8-18)29-13-11-28(2)12-14-29/h7-10,15,17H,3-6,11-14,16H2,1-2H3,(H,24,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as subst...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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n/an/a 1.90n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50172079
PNG
(CHEMBL3809489)
Show SMILES Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1 |r|
Show InChI InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as su...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50184767
PNG
(CHEMBL3824089 | US10294227, Code 506)
Show SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
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n/an/a 2.10n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50384576
PNG
(CHEMBL2036808)
Show SMILES CCCCNc1ncc2c(nn(C[C@H]3CC[C@H](N)CC3)c2n1)-c1ccc(F)cc1 |r,wU:13.12,wD:16.16,(54.06,-16.98,;54.06,-18.52,;55.39,-19.29,;55.39,-20.83,;56.72,-21.6,;58.06,-20.83,;58.06,-19.29,;59.39,-18.52,;60.72,-19.28,;62.2,-18.8,;63.11,-20.06,;62.2,-21.31,;62.67,-22.78,;61.64,-23.92,;62.12,-25.38,;61.08,-26.52,;59.58,-26.2,;58.54,-27.34,;59.11,-24.73,;60.14,-23.59,;60.72,-20.83,;59.39,-21.6,;62.67,-17.34,;64.18,-17.02,;64.66,-15.56,;63.63,-14.41,;64.1,-12.95,;62.11,-14.74,;61.64,-16.2,)|
Show InChI InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-
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n/an/a 2.90n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of MER (unknown origin)


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50172079
PNG
(CHEMBL3809489)
Show SMILES Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1 |r|
Show InChI InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as subst...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50184781
PNG
(CHEMBL3823543 | US10294227, Code 533)
Show SMILES COc1cc(ccc1NCc1ccccc1)-c1nn(CCN2CCC(CC2)N(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C28H36N8O/c1-34(2)22-11-13-35(14-12-22)15-16-36-28-25(27(29)31-19-32-28)26(33-36)21-9-10-23(24(17-21)37-3)30-18-20-7-5-4-6-8-20/h4-10,17,19,22,30H,11-16,18H2,1-3H3,(H2,29,31,32)
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n/an/a 3.5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate meas...


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50455346
PNG
(CHEMBL4218175)
Show SMILES CNc1ncc2c(nn(CC3CCCC3)c2n1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C23H31N7/c1-24-23-25-15-20-21(27-30(22(20)26-23)16-17-5-3-4-6-17)18-7-9-19(10-8-18)29-13-11-28(2)12-14-29/h7-10,15,17H,3-6,11-14,16H2,1-2H3,(H,24,25,26)
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n/an/a 4n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as su...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256075
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Clc1ccc(-c2nn(CC(=O)N3CCCCC3)nc2-c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C21H18Cl4N4O/c22-13-4-6-15(17(24)10-13)20-21(16-7-5-14(23)11-18(16)25)27-29(26-20)12-19(30)28-8-2-1-3-9-28/h4-7,10-11H,1-3,8-9,12H2
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n/an/a 5.90n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50172079
PNG
(CHEMBL3809489)
Show SMILES Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1 |r|
Show InChI InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [ga...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50455346
PNG
(CHEMBL4218175)
Show SMILES CNc1ncc2c(nn(CC3CCCC3)c2n1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C23H31N7/c1-24-23-25-15-20-21(27-30(22(20)26-23)16-17-5-3-4-6-17)18-7-9-19(10-8-18)29-13-11-28(2)12-14-29/h7-10,15,17H,3-6,11-14,16H2,1-2H3,(H,24,25,26)
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n/an/a 6n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as subst...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50455346
PNG
(CHEMBL4218175)
Show SMILES CNc1ncc2c(nn(CC3CCCC3)c2n1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C23H31N7/c1-24-23-25-15-20-21(27-30(22(20)26-23)16-17-5-3-4-6-17)18-7-9-19(10-8-18)29-13-11-28(2)12-14-29/h7-10,15,17H,3-6,11-14,16H2,1-2H3,(H,24,25,26)
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n/an/a 6n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate i...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50455354
PNG
(CHEMBL4208852)
Show SMILES CNc1ncc2c(nn(CC3CCCC3)c2n1)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N8/c1-23-22-25-14-18-20(27-30(21(18)26-22)15-16-5-3-4-6-16)17-7-8-19(24-13-17)29-11-9-28(2)10-12-29/h7-8,13-14,16H,3-6,9-12,15H2,1-2H3,(H,23,25,26)
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n/an/a 8n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as subst...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50172079
PNG
(CHEMBL3809489)
Show SMILES Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1 |r|
Show InChI InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as su...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 9.90n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256173
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Fc1cccc(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C23H15Cl4FN4O/c24-14-4-6-17(19(26)9-14)22-23(18-7-5-15(25)10-20(18)27)31-32(30-22)12-21(33)29-11-13-2-1-3-16(28)8-13/h1-10H,11-12H2,(H,29,33)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256120
PNG
(CHEMBL515118 | N-benzyl-2-(4-(4-chlorophenyl)-5-(2...)
Show SMILES Clc1ccc(cc1)-c1nn(CC(=O)NCc2ccccc2)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H17Cl3N4O/c24-17-8-6-16(7-9-17)22-23(19-11-10-18(25)12-20(19)26)29-30(28-22)14-21(31)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,31)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256271
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES COc1ccc(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C24H18Cl4N4O2/c1-34-17-6-2-14(3-7-17)12-29-22(33)13-32-30-23(18-8-4-15(25)10-20(18)27)24(31-32)19-9-5-16(26)11-21(19)28/h2-11H,12-13H2,1H3,(H,29,33)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256119
PNG
(CHEMBL474424 | N-benzyl-2-(4,5-bis(2,4-dichlorophe...)
Show SMILES Clc1ccc(-c2nn(CC(=O)NCc3ccccc3)nc2-c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C23H16Cl4N4O/c24-15-6-8-17(19(26)10-15)22-23(18-9-7-16(25)11-20(18)27)30-31(29-22)13-21(32)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,32)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256121
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Clc1ccc(-c2nn(CC(=O)NC3CCCCC3)nc2-c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C22H20Cl4N4O/c23-13-6-8-16(18(25)10-13)21-22(17-9-7-14(24)11-19(17)26)29-30(28-21)12-20(31)27-15-4-2-1-3-5-15/h6-11,15H,1-5,12H2,(H,27,31)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256172
PNG
(2-(4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2H-1,...)
Show SMILES Fc1ccc(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H16Cl3FN4O/c24-16-5-3-15(4-6-16)22-23(19-10-7-17(25)11-20(19)26)30-31(29-22)13-21(32)28-12-14-1-8-18(27)9-2-14/h1-11H,12-13H2,(H,28,32)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256272
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Clc1ccc(-c2nn(CC(=O)NCc3ccccc3Cl)nc2-c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C23H15Cl5N4O/c24-14-5-7-16(19(27)9-14)22-23(17-8-6-15(25)10-20(17)28)31-32(30-22)12-21(33)29-11-13-3-1-2-4-18(13)26/h1-10H,11-12H2,(H,29,33)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256273
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Clc1ccc(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C23H15Cl5N4O/c24-14-3-1-13(2-4-14)11-29-21(33)12-32-30-22(17-7-5-15(25)9-19(17)27)23(31-32)18-8-6-16(26)10-20(18)28/h1-10H,11-12H2,(H,29,33)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256171
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Fc1ccc(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C23H15Cl4FN4O/c24-14-3-7-17(19(26)9-14)22-23(18-8-4-15(25)10-20(18)27)31-32(30-22)12-21(33)29-11-13-1-5-16(28)6-2-13/h1-10H,11-12H2,(H,29,33)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256332
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Clc1ccc(-c2nn(CC(=O)Nc3ccccc3)nc2-c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C22H14Cl4N4O/c23-13-6-8-16(18(25)10-13)21-22(17-9-7-14(24)11-19(17)26)29-30(28-21)12-20(31)27-15-4-2-1-3-5-15/h1-11H,12H2,(H,27,31)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256274
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Fc1ccc(F)c(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C23H14Cl4F2N4O/c24-13-1-4-16(18(26)8-13)22-23(17-5-2-14(25)9-19(17)27)32-33(31-22)11-21(34)30-10-12-7-15(28)3-6-20(12)29/h1-9H,10-11H2,(H,30,34)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256170
PNG
(2-(4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2H-1,...)
Show SMILES Fc1ccccc1CNC(=O)Cn1nc(c(n1)-c1ccc(Cl)cc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H16Cl3FN4O/c24-16-7-5-14(6-8-16)22-23(18-10-9-17(25)11-19(18)26)30-31(29-22)13-21(32)28-12-15-3-1-2-4-20(15)27/h1-11H,12-13H2,(H,28,32)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50256122
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Fc1ccccc1CNC(=O)Cn1nc(c(n1)-c1ccc(Cl)cc1Cl)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H15Cl4FN4O/c24-14-5-7-16(18(26)9-14)22-23(17-8-6-15(25)10-19(17)27)31-32(30-22)12-21(33)29-11-13-3-1-2-4-20(13)28/h1-10H,11-12H2,(H,29,33)
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n/an/a>10n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM25116
PNG
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
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n/an/a 11n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human RET using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50455346
PNG
(CHEMBL4218175)
Show SMILES CNc1ncc2c(nn(CC3CCCC3)c2n1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C23H31N7/c1-24-23-25-15-20-21(27-30(22(20)26-23)16-17-5-3-4-6-17)18-7-9-19(10-8-18)29-13-11-28(2)12-14-29/h7-10,15,17H,3-6,11-14,16H2,1-2H3,(H,24,25,26)
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n/an/a 11n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [ga...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50256171
PNG
(2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-...)
Show SMILES Fc1ccc(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C23H15Cl4FN4O/c24-14-3-7-17(19(26)9-14)22-23(18-8-4-15(25)10-20(18)27)31-32(30-22)12-21(33)29-11-13-1-5-16(28)6-2-13/h1-10H,11-12H2,(H,29,33)
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n/an/a 11.6n/an/an/an/an/an/a



National Central University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1022-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.029
BindingDB Entry DOI: 10.7270/Q2Z89C8M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50184766
PNG
(CHEMBL3823861 | US10294227, Code 221)
Show SMILES CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C22H29N9/c1-29(2)13-15-4-7-30(8-5-15)9-10-31-22-18(20(23)26-14-27-22)19(28-31)17-11-16-3-6-24-21(16)25-12-17/h3,6,11-12,14-15H,4-5,7-10,13H2,1-2H3,(H,24,25)(H2,23,26,27)
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n/an/a 12n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P] ATP


J Med Chem 59: 4697-710 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00065
BindingDB Entry DOI: 10.7270/Q2B85B2D
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50455354
PNG
(CHEMBL4208852)
Show SMILES CNc1ncc2c(nn(CC3CCCC3)c2n1)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N8/c1-23-22-25-14-18-20(27-30(21(18)26-22)15-16-5-3-4-6-16)17-7-8-19(24-13-17)29-11-9-28(2)10-12-29/h7-8,13-14,16H,3-6,9-12,15H2,1-2H3,(H,23,25,26)
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n/an/a 12n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as su...


J Med Chem 61: 2104-2110 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01605
BindingDB Entry DOI: 10.7270/Q2D50QKC
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
BDBM10854
PNG
(4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...)
Show SMILES CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2cnc[nH]2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O |r|
Show InChI InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
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n/an/a 13n/an/an/an/a5.237



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Chem Biol 12: 65-76 (2005)


Article DOI: 10.1016/j.chembiol.2004.10.013
BindingDB Entry DOI: 10.7270/Q23F4MV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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