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Compile Data Set for Download or QSAR

Found 843 hits with Last Name = 'xiang' and Initial = 'r'   
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
Lysine-specific demethylase 4D


(Homo sapiens (Human))		BDBM50574750
PNG
(CHEMBL4850758)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CCN(C1)C(c1ccc(cc1)-c1ccncc1)c1cc2OCOc2cc1O |r|
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 293n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human KDM4D expressed in Escherichia coli BL21(DE3) using H3(1-21)K9me3 peptide and varying concentrations of 2-OG as substrate p...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113662
BindingDB Entry DOI: 10.7270/Q24T6P5X
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/a 0.0350n/an/an/an/an/an/a



School of Medicine, Nankai University, 94 Weijin Road, Tianjin 300071, China; Tianjin International S& T Cooperation Base, 94 Weijin Road, Tianjin 300071, China.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 phosphorylation (unknown origin)

Bioorg Med Chem Lett 27: 3231-3237 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.041
BindingDB Entry DOI: 10.7270/Q2JS9SW3
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 0.300n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50543551
PNG
(CHEMBL4633715)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O5P/c1-2-34(10-12-40(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a 0.370n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of Aurora B in human SW620 cells assessed as reduction in histone H3 phosphorylation on Ser10 by Alexafluor-488 goat anti-rabbit antibody/...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115351
BindingDB Entry DOI: 10.7270/Q2PC35XX
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244935
PNG
(CHEMBL4094507)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)C(=O)NCCCCCC(=O)NO)nc2n1C1CCCC1
Show InChI InChI=1S/C27H35N7O4/c1-33(2)26(37)22-16-19-17-29-27(31-24(19)34(22)21-8-5-6-9-21)30-20-13-11-18(12-14-20)25(36)28-15-7-3-4-10-23(35)32-38/h11-14,16-17,21,38H,3-10,15H2,1-2H3,(H,28,36)(H,32,35)(H,29,30,31)
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n/an/a 0.530n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 0.600n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Aurora A expressed in baculovirus expression system by enzyme coupled assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115351
BindingDB Entry DOI: 10.7270/Q2PC35XX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM50086441
PNG
(CHEMBL3426225 | US10266537, Compound 3)
Show SMILES CCn1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C30H31F3N8O/c1-4-41-28-26(27(34)35-18-36-28)25(38-41)10-8-20-15-21(6-5-19(20)2)29(42)37-23-9-7-22(24(16-23)30(31,32)33)17-40-13-11-39(3)12-14-40/h5-7,9,15-16,18H,4,11-14,17H2,1-3H3,(H,37,42)(H2,34,35,36)
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n/an/a 0.800n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Yes

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244933
PNG
(CHEMBL4069404)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)nc2n1C1CCCC1
Show InChI InChI=1S/C27H35N7O4/c1-33(2)26(37)22-16-18-17-28-27(31-25(18)34(22)21-8-6-7-9-21)30-20-14-12-19(13-15-20)29-23(35)10-4-3-5-11-24(36)32-38/h12-17,21,38H,3-11H2,1-2H3,(H,29,35)(H,32,36)(H,28,30,31)
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n/an/a 0.840n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086441
PNG
(CHEMBL3426225 | US10266537, Compound 3)
Show SMILES CCn1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C30H31F3N8O/c1-4-41-28-26(27(34)35-18-36-28)25(38-41)10-8-20-15-21(6-5-19(20)2)29(42)37-23-9-7-22(24(16-23)30(31,32)33)17-40-13-11-39(3)12-14-40/h5-7,9,15-16,18H,4,11-14,17H2,1-3H3,(H,37,42)(H2,34,35,36)
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n/an/a 0.900n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086454
PNG
(CHEMBL3425518)
Show SMILES CC(C)n1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(Br)c2)c2c(N)ncnc12
Show InChI InChI=1S/C30H33BrN8O/c1-19(2)39-29-27(28(32)33-18-34-29)26(36-39)10-8-21-15-22(6-5-20(21)3)30(40)35-24-9-7-23(25(31)16-24)17-38-13-11-37(4)12-14-38/h5-7,9,15-16,18-19H,11-14,17H2,1-4H3,(H,35,40)(H2,32,33,34)
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n/an/a 1n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human full length recombinant YES using poly(Glu,Tyr)4:1 as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radiometri...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 1.10n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115351
BindingDB Entry DOI: 10.7270/Q2PC35XX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 1.20n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) by radioactive flashplate assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115351
BindingDB Entry DOI: 10.7270/Q2PC35XX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244900
PNG
(CHEMBL4068308)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)C(=O)NCCCCCCC(=O)NO)nc2n1C1CCCC1
Show InChI InChI=1S/C28H37N7O4/c1-34(2)27(38)23-17-20-18-30-28(32-25(20)35(23)22-9-6-7-10-22)31-21-14-12-19(13-15-21)26(37)29-16-8-4-3-5-11-24(36)33-39/h12-15,17-18,22,39H,3-11,16H2,1-2H3,(H,29,37)(H,33,36)(H,30,31,32)
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n/an/a 1.40n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244881
PNG
(CHEMBL4102249)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)C(=O)NCCCCCCCC(=O)NO)nc2n1C1CCCC1
Show InChI InChI=1S/C29H39N7O4/c1-35(2)28(39)24-18-21-19-31-29(33-26(21)36(24)23-10-7-8-11-23)32-22-15-13-20(14-16-22)27(38)30-17-9-5-3-4-6-12-25(37)34-40/h13-16,18-19,23,40H,3-12,17H2,1-2H3,(H,30,38)(H,34,37)(H,31,32,33)
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n/an/a 1.60n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Binding affinity towards [3H]quipazine labeled 5-hydroxytryptamine 3 receptor sites in HG108-15

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244849
PNG
(CHEMBL4083345)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)NCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
Show InChI InChI=1S/C27H36N8O4/c1-34(2)25(37)22-16-18-17-29-26(32-24(18)35(22)21-8-5-6-9-21)30-19-11-13-20(14-12-19)31-27(38)28-15-7-3-4-10-23(36)33-39/h11-14,16-17,21,39H,3-10,15H2,1-2H3,(H,33,36)(H2,28,31,38)(H,29,30,32)
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n/an/a 1.60n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))		BDBM50238867
PNG
(CHEMBL4083249)
Show SMILES C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(cc3c12)-c1ccc2ocnc2c1 |r|
Show InChI InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Sichuan University and Collaborative Innovation Center for Biotherapy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-A...

J Med Chem 60: 6337-6352 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00665
BindingDB Entry DOI: 10.7270/Q2ZW1P55
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dual specificity protein kinase CLK1


(Homo sapiens (Human))		BDBM50238867
PNG
(CHEMBL4083249)
Show SMILES C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(cc3c12)-c1ccc2ocnc2c1 |r|
Show InChI InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Sichuan University and Collaborative Innovation Center for Biotherapy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-A...

J Med Chem 60: 6337-6352 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00665
BindingDB Entry DOI: 10.7270/Q2ZW1P55
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086451
PNG
(CHEMBL3426222)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nn(C(C)C)c4ncnc(N)c34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C32H35F3N8O/c1-5-41-12-14-42(15-13-41)18-24-8-10-25(17-26(24)32(33,34)35)39-31(44)23-7-6-21(4)22(16-23)9-11-27-28-29(36)37-19-38-30(28)43(40-27)20(2)3/h6-8,10,16-17,19-20H,5,12-15,18H2,1-4H3,(H,39,44)(H2,36,37,38)
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Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086455
PNG
(CHEMBL3426219)
Show SMILES CC(C)n1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)c2c(N)ncnc12
Show InChI InChI=1S/C30H33ClN8O/c1-19(2)39-29-27(28(32)33-18-34-29)26(36-39)10-8-21-15-22(6-5-20(21)3)30(40)35-24-9-7-23(25(31)16-24)17-38-13-11-37(4)12-14-38/h5-7,9,15-16,18-19H,11-14,17H2,1-4H3,(H,35,40)(H2,32,33,34)
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Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086457
PNG
(CHEMBL3426217)
Show SMILES CC(C)n1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C31H33F3N8O/c1-19(2)42-29-27(28(35)36-18-37-29)26(39-42)10-8-21-15-22(6-5-20(21)3)30(43)38-24-9-7-23(25(16-24)31(32,33)34)17-41-13-11-40(4)12-14-41/h5-7,9,15-16,18-19H,11-14,17H2,1-4H3,(H,38,43)(H2,35,36,37)
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Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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TBA

Assay Description
Inhibition of human recombinant ABL (27 to end residues) using EAIYAAPFAKKK as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radio...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50533659
PNG
(CHEMBL4444648)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(Cl)c2)no1
Show InChI InChI=1S/C19H18ClN7O3/c1-19(2,3)14-7-15(27-30-14)25-18(28)24-10-4-5-13(12(20)6-10)29-17-11-8-23-26-16(11)21-9-22-17/h4-9H,1-3H3,(H,21,22,23,26)(H2,24,25,27,28)
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Sichuan University/Collaborative Innovation Center of Biotherapy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins...

J Med Chem 59: 8293-305 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00604
BindingDB Entry DOI: 10.7270/Q20Z76SQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244953
PNG
(CHEMBL4063500)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
Show InChI InChI=1S/C28H37N7O4/c1-34(2)27(38)23-17-19-18-29-28(32-26(19)35(23)22-9-7-8-10-22)31-21-15-13-20(14-16-21)30-24(36)11-5-3-4-6-12-25(37)33-39/h13-18,22,39H,3-12H2,1-2H3,(H,30,36)(H,33,37)(H,29,31,32)
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n/an/a 2.20n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244826
PNG
(CHEMBL4074698)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C24H31N7O3/c32-21(9-3-1-2-4-10-22(33)30-34)27-17-11-13-18(14-12-17)28-24-25-15-20-23(29-24)31(16-26-20)19-7-5-6-8-19/h11-16,19,34H,1-10H2,(H,27,32)(H,30,33)(H,25,28,29)
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n/an/a 2.60n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086453
PNG
(CHEMBL3426220 | US10266537, Compound 14)
Show SMILES CC(C)n1nc(C#Cc2cc(ccc2C)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C25H21F3N6O/c1-14(2)34-23-21(22(29)30-13-31-23)20(33-34)10-9-16-11-17(8-7-15(16)3)24(35)32-19-6-4-5-18(12-19)25(26,27)28/h4-8,11-14H,1-3H3,(H,32,35)(H2,29,30,31)
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Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244956
PNG
(CHEMBL4091353)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
Show InChI InChI=1S/C29H39N7O4/c1-35(2)28(39)24-18-20-19-30-29(33-27(20)36(24)23-10-8-9-11-23)32-22-16-14-21(15-17-22)31-25(37)12-6-4-3-5-7-13-26(38)34-40/h14-19,23,40H,3-13H2,1-2H3,(H,31,37)(H,34,38)(H,30,32,33)
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n/an/a 3n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Binding affinity towards [3H]quipazine labeled 5-hydroxytryptamine 3 receptor sites in HG108-15

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50243924
PNG
(CHEMBL4075931)
Show SMILES NC(=O)CN1CCC(CC1)n1c2c(cnc3ccc(cc23)-c2ccc(N)nc2)ncc1=O
Show InChI InChI=1S/C23H23N7O2/c24-20-4-2-15(10-28-20)14-1-3-18-17(9-14)23-19(11-26-18)27-12-22(32)30(23)16-5-7-29(8-6-16)13-21(25)31/h1-4,9-12,16H,5-8,13H2,(H2,24,28)(H2,25,31)
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Nankai University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)

J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
BindingDB Entry DOI: 10.7270/Q28K7CHW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50243953
PNG
(CHEMBL4101340)
Show SMILES Fc1cc2ncc3ncc(=O)n(C4CCN(CC#N)CC4)c3c2cc1-c1cn[nH]c1
Show InChI InChI=1S/C21H18FN7O/c22-17-8-18-16(7-15(17)13-9-26-27-10-13)21-19(11-24-18)25-12-20(30)29(21)14-1-4-28(5-2-14)6-3-23/h7-12,14H,1-2,4-6H2,(H,26,27)
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Nankai University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)

J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
BindingDB Entry DOI: 10.7270/Q28K7CHW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50243948
PNG
(CHEMBL4096248)
Show SMILES O=c1cnc2cnc3ccc(cc3c2n1C1CCN(CC#N)CC1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C27H22N6O/c28-9-12-32-10-7-21(8-11-32)33-26(34)17-31-25-16-30-24-6-5-18(14-22(24)27(25)33)20-13-19-3-1-2-4-23(19)29-15-20/h1-6,13-17,21H,7-8,10-12H2
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Nankai University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)

J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
BindingDB Entry DOI: 10.7270/Q28K7CHW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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TBA

Assay Description
Inhibition of human full length recombinant Src using Cdc2 peptide as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radiometric sc...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase HCK


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HCK (230 to 497 residues) using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radiometric ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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TBA

Assay Description
Inhibition of human recombinant ABL T315I mutant (27 to end residues) using EAIYAAPFAKKK as substrate incubated for 40 mins in presence of [gamma33P-...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50244883
PNG
(CHEMBL4067088)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)nc2n1C1CCCC1
Show InChI InChI=1S/C28H37N7O4/c1-34(2)27(38)23-16-19-18-29-28(32-26(19)35(23)22-12-7-8-13-22)31-21-11-9-10-20(17-21)30-24(36)14-5-3-4-6-15-25(37)33-39/h9-11,16-18,22,39H,3-8,12-15H2,1-2H3,(H,30,36)(H,33,37)(H,29,31,32)
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n/an/a 3.10n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086450
PNG
(CHEMBL3426223)
Show SMILES CC(C)n1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C32H35F3N8O2/c1-20(2)43-30-28(29(36)37-19-38-30)27(40-43)9-7-22-16-23(5-4-21(22)3)31(45)39-25-8-6-24(26(17-25)32(33,34)35)18-42-12-10-41(11-13-42)14-15-44/h4-6,8,16-17,19-20,44H,10-15,18H2,1-3H3,(H,39,45)(H2,36,37,38)
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n/an/a 4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086456
PNG
(CHEMBL3426218 | US10266537, Compound 17)
Show SMILES CC(C)n1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C30H34N8O/c1-20(2)38-29-27(28(31)32-19-33-29)26(35-38)12-9-23-17-24(8-5-21(23)3)30(39)34-25-10-6-22(7-11-25)18-37-15-13-36(4)14-16-37/h5-8,10-11,17,19-20H,13-16,18H2,1-4H3,(H,34,39)(H2,31,32,33)
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n/an/a 4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50243973
PNG
(CHEMBL4064699)
Show SMILES COC(=O)CN1CCC(CC1)n1c2c(cnc3ccc(cc23)-c2ccc(N)nc2)ncc1=O
Show InChI InChI=1S/C24H24N6O3/c1-33-23(32)14-29-8-6-17(7-9-29)30-22(31)13-27-20-12-26-19-4-2-15(10-18(19)24(20)30)16-3-5-21(25)28-11-16/h2-5,10-13,17H,6-9,14H2,1H3,(H2,25,28)
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n/an/a 4n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)

J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
BindingDB Entry DOI: 10.7270/Q28K7CHW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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TBA

Assay Description
Inhibition of human recombinant RET (658 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P-ATP] by ra...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50243960
PNG
(CHEMBL4083691)
Show SMILES NC(=O)N1CCC(CC1)n1c2c(cnc3ccc(cc23)-c2ccc(N)nc2)ncc1=O
Show InChI InChI=1S/C22H21N7O2/c23-19-4-2-14(10-27-19)13-1-3-17-16(9-13)21-18(11-25-17)26-12-20(30)29(21)15-5-7-28(8-6-15)22(24)31/h1-4,9-12,15H,5-8H2,(H2,23,27)(H2,24,31)
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n/an/a 4n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)

J Med Chem 61: 881-904 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01402
BindingDB Entry DOI: 10.7270/Q28K7CHW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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TBA

Assay Description
Inhibition of human full length recombinant LYN using poly(Glu,Tyr)4:1 as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radiometri...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL2


(Homo sapiens (Human))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant ARG (38 to end residues) using EAIYAAPFAKKK as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radio...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2M90DC6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D3


(Homo sapiens (Human))		BDBM50244937
PNG
(CHEMBL4104221)
Show SMILES COC(=O)CCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
Show InChI InChI=1S/C27H34N6O4/c1-32(2)26(36)22-16-18-17-28-27(31-25(18)33(22)21-8-4-5-9-21)30-20-14-12-19(13-15-20)29-23(34)10-6-7-11-24(35)37-3/h12-17,21H,4-11H2,1-3H3,(H,29,34)(H,28,30,31)
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n/an/a 4.80n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate i...

J Med Chem 61: 3166-3192 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00209
BindingDB Entry DOI: 10.7270/Q2KS6TZK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))		BDBM50086441
PNG
(CHEMBL3426225 | US10266537, Compound 3)
Show SMILES CCn1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C30H31F3N8O/c1-4-41-28-26(27(34)35-18-36-28)25(38-41)10-8-20-15-21(6-5-19(20)2)29(42)37-23-9-7-22(24(16-23)30(31,32)33)17-40-13-11-39(3)12-14-40/h5-7,9,15-16,18H,4,11-14,17H2,1-3H3,(H,37,42)(H2,34,35,36)
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n/an/a 5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Fyn

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50533653
PNG
(CHEMBL4519741)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)no1
Show InChI InChI=1S/C19H18FN7O3/c1-19(2,3)14-7-15(27-30-14)25-18(28)24-10-4-5-13(12(20)6-10)29-17-11-8-23-26-16(11)21-9-22-17/h4-9H,1-3H3,(H,21,22,23,26)(H2,24,25,27,28)
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n/an/a 5n/an/an/an/an/an/a



Sichuan University/Collaborative Innovation Center of Biotherapy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins...

J Med Chem 59: 8293-305 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00604
BindingDB Entry DOI: 10.7270/Q20Z76SQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50086586
PNG
(CHEMBL3426234 | US10266537, Compound 29)
Show SMILES CCn1nc(C#Cc2cccc(c2)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C29H29F3N8O/c1-3-40-27-25(26(33)34-18-35-27)24(37-40)10-7-19-5-4-6-20(15-19)28(41)36-22-9-8-21(23(16-22)29(30,31)32)17-39-13-11-38(2)12-14-39/h4-6,8-9,15-16,18H,3,11-14,17H2,1-2H3,(H,36,41)(H2,33,34,35)
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n/an/a 5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human Src

J Med Chem 58: 3957-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00270
BindingDB Entry DOI: 10.7270/Q2J38V91
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))		BDBM50238882
PNG
(CHEMBL4094600)
Show SMILES C[C@@H](c1ccccc1)n1nnc2cnc3ccc(cc3c12)-c1ccnc(C)c1 |r|
Show InChI InChI=1S/C23H19N5/c1-15-12-19(10-11-24-15)18-8-9-21-20(13-18)23-22(14-25-21)26-27-28(23)16(2)17-6-4-3-5-7-17/h3-14,16H,1-2H3/t16-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Sichuan University and Collaborative Innovation Center for Biotherapy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-A...

J Med Chem 60: 6337-6352 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00665
BindingDB Entry DOI: 10.7270/Q2ZW1P55
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))		BDBM50238882
PNG
(CHEMBL4094600)
Show SMILES C[C@@H](c1ccccc1)n1nnc2cnc3ccc(cc3c12)-c1ccnc(C)c1 |r|
Show InChI InChI=1S/C23H19N5/c1-15-12-19(10-11-24-15)18-8-9-21-20(13-18)23-22(14-25-21)26-27-28(23)16(2)17-6-4-3-5-7-17/h3-14,16H,1-2H3/t16-/m0/s1
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Sichuan University and Collaborative Innovation Center for Biotherapy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-A...

J Med Chem 60: 6337-6352 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00665
BindingDB Entry DOI: 10.7270/Q2ZW1P55
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50533672
PNG
(CHEMBL4448466)
Show SMILES Cc1cc(NC(=O)Nc2cc(on2)C(C)(C)C)ccc1Oc1ncnc2[nH]ncc12
Show InChI InChI=1S/C20H21N7O3/c1-11-7-12(24-19(28)25-16-8-15(30-27-16)20(2,3)4)5-6-14(11)29-18-13-9-23-26-17(13)21-10-22-18/h5-10H,1-4H3,(H,21,22,23,26)(H2,24,25,27,28)
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n/an/a 6n/an/an/an/an/an/a



Sichuan University/Collaborative Innovation Center of Biotherapy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins...

J Med Chem 59: 8293-305 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00604
BindingDB Entry DOI: 10.7270/Q20Z76SQ
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))		BDBM50519562
PNG
(CHEMBL4592737)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3F)C(=O)NCCCCN=C=S)nc2n1C1CCCC1
Show InChI InChI=1S/C26H30FN7O2S/c1-33(2)25(36)22-14-18-15-30-26(32-23(18)34(22)19-7-3-4-8-19)31-21-10-9-17(13-20(21)27)24(35)29-12-6-5-11-28-16-37/h9-10,13-15,19H,3-8,11-12H2,1-2H3,(H,29,35)(H,30,31,32)
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Nankai University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins i...

Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.038
BindingDB Entry DOI: 10.7270/Q25B05VW
More data for this
Ligand-Target Pair
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