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Compile Data Set for Download or QSAR

Found 1529 hits with Last Name = 'chen' and Initial = 'ch'   
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
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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0.700n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora A (1 to 403 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(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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4.60n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora C (1 to 309 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(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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18n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora B (62 to 344 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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290n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Noncompetitive/mixed type inhibition of human ALDH1A1 by Lineweaver-Burk plot analysis in presence of NAD+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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380n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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500n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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900n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH1A1 using propionaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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1.00E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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1.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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2.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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4.00E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Solute carrier family 22 member 12


(Homo sapiens (Human))
BDBM26658
PNG
(2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...)
Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
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5.74E+3n/an/an/an/an/an/an/an/a



The Chinese University of Hong Kong

Curated by ChEMBL


Assay Description
Inhibition of human URAT1-mediated urate uptake in HEK293 cells by competitive inhibition assay


Drug Metab Dispos 35: 981-6 (2007)


Article DOI: 10.1124/dmd.106.012187
BindingDB Entry DOI: 10.7270/Q2KK9CPP
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50292544
PNG
(3,4,6,7-tetrahydroxyxanthone | CHEMBL477740)
Show SMILES Oc1ccc2c(oc3cc(O)c(O)cc3c2=O)c1O
Show InChI InChI=1S/C13H8O6/c14-7-2-1-5-11(17)6-3-8(15)9(16)4-10(6)19-13(5)12(7)18/h1-4,14-16,18H
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1.42E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ACE by Lineweaver-Burk plot


J Nat Prod 55: 691-695 (1992)


Article DOI: 10.1021/np50083a025
BindingDB Entry DOI: 10.7270/Q21C1WXZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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1.50E+4n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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3.40E+4n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Noncompetitive/mixed type inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50292547
PNG
(1,3,5,6-tetrahydroxyxanthone | 1,3,5,6-tetrahydrox...)
Show SMILES Oc1cc(O)c2c(c1)oc1c(O)c(O)ccc1c2=O
Show InChI InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H
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3.42E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ACE by Lineweaver-Burk plot


J Nat Prod 55: 691-695 (1992)


Article DOI: 10.1021/np50083a025
BindingDB Entry DOI: 10.7270/Q21C1WXZ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50292546
PNG
(3,4,5,6-tetrahydroxyxanthone | CHEMBL477921 | US91...)
Show SMILES Oc1ccc2c(oc3c(O)c(O)ccc3c2=O)c1O
Show InChI InChI=1S/C13H8O6/c14-7-3-1-5-9(16)6-2-4-8(15)11(18)13(6)19-12(5)10(7)17/h1-4,14-15,17-18H
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1.26E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ACE by Lineweaver-Burk plot


J Nat Prod 55: 691-695 (1992)


Article DOI: 10.1021/np50083a025
BindingDB Entry DOI: 10.7270/Q21C1WXZ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50155447
PNG
(1,3,6,7-Tetrahydroxy-xanthen-9-one | 1,3,6,7-tetra...)
Show SMILES Oc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O
Show InChI InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H
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2.50E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ACE by Lineweaver-Burk plot


J Nat Prod 55: 691-695 (1992)


Article DOI: 10.1021/np50083a025
BindingDB Entry DOI: 10.7270/Q21C1WXZ
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |r,wU:3.2,wD:19.24,(2.4,1.65,;1.33,2.27,;1.34,3.5,;,1.54,;-1.33,2.27,;-2.67,1.5,;-2.64,-.04,;-3.96,-.84,;-5.31,-.09,;-5.34,1.45,;-6.69,2.19,;-8,1.39,;-8.11,-.13,;-9.61,-.48,;-10.41,.83,;-9.4,2,;-4.02,2.24,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;0,-3.08,;1.34,-3.85,;2.67,-3.07,;4.01,-3.84,;4.01,-5.38,;2.68,-6.15,;2.68,-7.39,;1.34,-5.39,;.28,-6.01,)|
Show InChI InChI=1/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
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n/an/a 0.0460n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Aurora A expressed in Escherichia coli using RRR(GLRRASLG)4R-NH2 as substrate after 40 mins in presence of...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
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Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
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n/an/a 0.100n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50235402
PNG
(CHEMBL4077934)
Show SMILES COc1ccc2nc(CNC(=O)c3ccc(cc3)-c3cnc(Nc4ccccc4)nc3OCC3CCNCC3)[nH]c2c1
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n/an/a 0.150n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2155-2161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00033
BindingDB Entry DOI: 10.7270/Q2MC928T
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
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Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321894
PNG
((Z)-2,4-Dimethyl-5-[2-oxo-6-(3-phenylureido)-1,2-d...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc23)c(C)c1C(O)=O
Show InChI InChI=1S/C23H20N4O4/c1-12-18(24-13(2)20(12)22(29)30)11-17-16-9-8-15(10-19(16)27-21(17)28)26-23(31)25-14-6-4-3-5-7-14/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-11-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50427934
PNG
(CHEMBL2322618)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C27H21FN4O3/c28-21-9-8-15(13-22-17-5-1-2-6-18(17)26(34)31-30-22)12-20(21)27(35)32-11-10-16-4-3-7-19-24(16)23(32)14-29-25(19)33/h1-9,12,23H,10-11,13-14H2,(H,29,33)(H,31,34)
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n/an/a 0.310n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 after 1 hr by ELISA


J Med Chem 56: 2885-903 (2013)


Article DOI: 10.1021/jm301825t
BindingDB Entry DOI: 10.7270/Q26M385C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321909
PNG
((Z)-1-Biphenyl-4-yl-3-[2-oxo-3-(1H-pyrrol-2-ylmeth...)
Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C26H20N4O2/c31-25-23(15-20-7-4-14-27-20)22-13-12-21(16-24(22)30-25)29-26(32)28-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-16,27H,(H,30,31)(H2,28,29,32)/b23-15-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321908
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C26H20N4O3/c31-25-23(15-18-5-4-14-27-18)22-13-10-19(16-24(22)30-25)29-26(32)28-17-8-11-21(12-9-17)33-20-6-2-1-3-7-20/h1-16,27H,(H,30,31)(H2,28,29,32)/b23-15-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321906
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES Cc1ccc(NC(=O)Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C21H18N4O2/c1-13-4-6-14(7-5-13)23-21(27)24-16-8-9-17-18(11-15-3-2-10-22-15)20(26)25-19(17)12-16/h2-12,22H,1H3,(H,25,26)(H2,23,24,27)/b18-11-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50321898
PNG
((Z)-{2,4-Dimethyl-5-[2-oxo-6-(3-phenylureido)-1,2-...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc23)c(C)c1CC(O)=O
Show InChI InChI=1S/C24H22N4O4/c1-13-18(12-22(29)30)14(2)25-20(13)11-19-17-9-8-16(10-21(17)28-23(19)31)27-24(32)26-15-6-4-3-5-7-15/h3-11,25H,12H2,1-2H3,(H,28,31)(H,29,30)(H2,26,27,32)/b19-11-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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n/an/a 0.980n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50321893
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N4O2/c25-19-17(11-14-7-4-10-21-14)16-9-8-15(12-18(16)24-19)23-20(26)22-13-5-2-1-3-6-13/h1-12,21H,(H,24,25)(H2,22,23,26)/b17-11-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation in HUVEC cells after 24 hrs by Western blotting


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350832
PNG
(CHEMBL1819274)
Show SMILES CCc1nn2ccccc2c1CCN(Cc1ccc(\C=C\C(=O)NO)cc1)C(C)C
Show InChI InChI=1S/C24H30N4O2/c1-4-22-21(23-7-5-6-15-28(23)25-22)14-16-27(18(2)3)17-20-10-8-19(9-11-20)12-13-24(29)26-30/h5-13,15,18,30H,4,14,16-17H2,1-3H3,(H,26,29)/b13-12+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350831
PNG
(CHEMBL1819273)
Show SMILES CC(C)N(CCc1c(C)nn2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H28N4O2/c1-17(2)26(15-13-21-18(3)24-27-14-5-4-6-22(21)27)16-20-9-7-19(8-10-20)11-12-23(28)25-29/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,25,28)/b12-11+
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50389234
PNG
(CHEMBL2063324)
Show SMILES O=C(NCc1ccc(cc1)-c1cc(NC(=O)c2ccc(OCCN3CCCC3)cc2)[nH]n1)OCc1ccccc1
Show InChI InChI=1S/C31H33N5O4/c37-30(26-12-14-27(15-13-26)39-19-18-36-16-4-5-17-36)33-29-20-28(34-35-29)25-10-8-23(9-11-25)21-32-31(38)40-22-24-6-2-1-3-7-24/h1-3,6-15,20H,4-5,16-19,21-22H2,(H,32,38)(H2,33,34,35,37)
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National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of FLT3 autophosphorylation in human MV4-11 cells after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 4654-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.116
BindingDB Entry DOI: 10.7270/Q2XS5WGV
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50321893
PNG
((Z)-1-[2-Oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihyd...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N4O2/c25-19-17(11-14-7-4-10-21-14)16-9-8-15(12-18(16)24-19)23-20(26)22-13-5-2-1-3-6-13/h1-12,21H,(H,24,25)(H2,22,23,26)/b17-11-
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50235407
PNG
(CHEMBL4088246)
Show SMILES O=C(NCc1nc2ccccc2[nH]1)c1ccc(cc1)-c1cnc(Nc2ccccc2)nc1OCC1CCNCC1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2155-2161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00033
BindingDB Entry DOI: 10.7270/Q2MC928T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321910
PNG
((Z)-1-(3,4-Dimethoxyphenyl)-3-[2-oxo-3-(1H-pyrrol-...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)cc1OC
Show InChI InChI=1S/C22H20N4O4/c1-29-19-8-6-15(12-20(19)30-2)25-22(28)24-14-5-7-16-17(10-13-4-3-9-23-13)21(27)26-18(16)11-14/h3-12,23H,1-2H3,(H,26,27)(H2,24,25,28)/b17-10-
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n/an/a 1.20n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50321892
PNG
((Z)-5-{6-[3-(4-Methoxyphenyl)-ureido]-2-oxo-1,2-di...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4[nH]cc(C(O)=O)c4C)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C23H20N4O5/c1-12-18(22(29)30)11-24-19(12)10-17-16-8-5-14(9-20(16)27-21(17)28)26-23(31)25-13-3-6-15(32-2)7-4-13/h3-11,24H,1-2H3,(H,27,28)(H,29,30)(H2,25,26,31)/b17-10-
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n/an/a 1.20n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of AuroraB


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350818
PNG
(CHEMBL1819257)
Show SMILES COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C26H26N4O3/c1-33-24-13-15-28-17-22(24)26-21(20-4-2-3-5-23(20)29-26)12-14-27-16-19-8-6-18(7-9-19)10-11-25(31)30-32/h2-11,13,15,17,27,29,32H,12,14,16H2,1H3,(H,30,31)/b11-10+
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321905
PNG
((Z)-1-(4-Methoxyphenyl)-3-[2-oxo-3-(1H-pyrrol-2-yl...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C21H18N4O3/c1-28-16-7-4-13(5-8-16)23-21(27)24-15-6-9-17-18(11-14-3-2-10-22-14)20(26)25-19(17)12-15/h2-12,22H,1H3,(H,25,26)(H2,23,24,27)/b18-11-
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n/an/a 1.40n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350827
PNG
(CHEMBL1819267)
Show SMILES CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:21.22|
Show InChI InChI=1S/C23H28N4O2/c1-23(2,3)21-18(19-5-4-13-25-22(19)26-21)12-14-24-15-17-8-6-16(7-9-17)10-11-20(28)27-29/h4-11,13,24,29H,12,14-15H2,1-3H3,(H,25,26)(H,27,28)
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n/an/a 1.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321911
PNG
((Z)-1-Naphthalen-2-yl-3-[2-oxo-3-(1H-pyrrol-2-ylme...)
Show SMILES O=C(Nc1ccc(cc1)-c1ccc2ccccc2c1)Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C30H22N4O2/c35-29-27(17-24-6-3-15-31-24)26-14-13-25(18-28(26)34-29)33-30(36)32-23-11-9-20(10-12-23)22-8-7-19-4-1-2-5-21(19)16-22/h1-18,31H,(H,34,35)(H2,32,33,36)/b27-17-
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n/an/a 1.5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50321905
PNG
((Z)-1-(4-Methoxyphenyl)-3-[2-oxo-3-(1H-pyrrol-2-yl...)
Show SMILES COc1ccc(NC(=O)Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C21H18N4O3/c1-28-16-7-4-13(5-8-16)23-21(27)24-15-6-9-17-18(11-14-3-2-10-22-14)20(26)25-19(17)12-15/h2-12,22H,1H3,(H,25,26)(H2,23,24,27)/b18-11-
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n/an/a 1.5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of cKIT


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50235399
PNG
(CHEMBL4092605)
Show SMILES CNc1ncc(-c2ccc(cc2)C(=O)NCc2nc3ccc(OC)cc3[nH]2)c(OCC2CCNCC2)n1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2155-2161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00033
BindingDB Entry DOI: 10.7270/Q2MC928T
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50235401
PNG
(CHEMBL4071823)
Show SMILES COc1ccc2nc(CNC(=O)c3ccc(cc3)-c3cnccc3OCC3CCNCC3)[nH]c2c1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2155-2161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00033
BindingDB Entry DOI: 10.7270/Q2MC928T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50427933
PNG
(CHEMBL2323218)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCCc23)cc1C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C27H25FN4O3/c28-21-9-8-15(13-22-17-5-1-2-6-18(17)26(34)31-30-22)12-20(21)27(35)32-11-10-16-4-3-7-19-24(16)23(32)14-29-25(19)33/h3-4,7-9,12,23H,1-2,5-6,10-11,13-14H2,(H,29,33)(H,31,34)
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n/an/a 1.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 after 1 hr by ELISA


J Med Chem 56: 2885-903 (2013)


Article DOI: 10.1021/jm301825t
BindingDB Entry DOI: 10.7270/Q26M385C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50321907
PNG
((Z)-1-(4-Chlorophenyl)-3-[2-oxo-3-(1H-pyrrol-2-ylm...)
Show SMILES Clc1ccc(NC(=O)Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)cc1
Show InChI InChI=1S/C20H15ClN4O2/c21-12-3-5-13(6-4-12)23-20(27)24-15-7-8-16-17(10-14-2-1-9-22-14)19(26)25-18(16)11-15/h1-11,22H,(H,25,26)(H2,23,24,27)/b17-10-
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n/an/a 1.90n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 18: 4674-86 (2011)


Article DOI: 10.1016/j.bmc.2010.05.021
BindingDB Entry DOI: 10.7270/Q2QF8TVS
More data for this
Ligand-Target Pair
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