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Compile Data Set for Download or QSAR

Found 101 hits with Last Name = 'yao' and Initial = 'ym'   
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
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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0.170n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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40n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of AXL


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
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))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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85n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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130n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of cMET


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
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))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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200n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Tie2


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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200n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Lysyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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220n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of SYK


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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280n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Jak3


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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400n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of ABL


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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400n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Lyn


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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400n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of LCK


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 3


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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400n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of FGFR3


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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770n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Src


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
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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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
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
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
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350820
PNG
(CHEMBL1819260)
Show SMILES CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C24H29N3O2/c1-24(2,3)23-20(19-6-4-5-7-21(19)26-23)14-15-25-16-18-10-8-17(9-11-18)12-13-22(28)27-29/h4-13,25-26,29H,14-16H2,1-3H3,(H,27,28)/b13-12+
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n/an/a 2n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350835
PNG
(CHEMBL1819272)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C25H24N4O2/c30-24(28-31)14-13-19-9-11-20(12-10-19)18-26-16-15-22-23-8-4-5-17-29(23)27-25(22)21-6-2-1-3-7-21/h1-14,17,26,31H,15-16,18H2,(H,28,30)/b14-13+
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n/an/a 2n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350833
PNG
(CHEMBL1819275)
Show SMILES CC(C)N(CCc1c(nn2ccccc12)-c1ccccc1)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C28H30N4O2/c1-21(2)31(20-23-13-11-22(12-14-23)15-16-27(33)30-34)19-17-25-26-10-6-7-18-32(26)29-28(25)24-8-4-3-5-9-24/h3-16,18,21,34H,17,19-20H2,1-2H3,(H,30,33)/b16-15+
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n/an/a 3n/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))
BDBM50355489
PNG
(CHEMBL1835867)
Show SMILES CN1CCC(CC1)c1ccc(Nc2nc(N)n(n2)-c2ccccn2)cc1
Show InChI InChI=1S/C19H23N7/c1-25-12-9-15(10-13-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-11-21-17/h2-8,11,15H,9-10,12-13H2,1H3,(H3,20,22,23,24)
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n/an/a 3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350830
PNG
(CHEMBL1819270)
Show SMILES Cc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C20H22N4O2/c1-15-18(19-4-2-3-13-24(19)22-15)11-12-21-14-17-7-5-16(6-8-17)9-10-20(25)23-26/h2-10,13,21,26H,11-12,14H2,1H3,(H,23,25)/b10-9+
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n/an/a 3n/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
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50355489
PNG
(CHEMBL1835867)
Show SMILES CN1CCC(CC1)c1ccc(Nc2nc(N)n(n2)-c2ccccn2)cc1
Show InChI InChI=1S/C19H23N7/c1-25-12-9-15(10-13-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-11-21-17/h2-8,11,15H,9-10,12-13H2,1H3,(H3,20,22,23,24)
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n/an/a 4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Kit by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350821
PNG
(CHEMBL1819261)
Show SMILES CC(C)N(CCc1c([nH]c2ccccc12)C(C)(C)O)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C26H33N3O3/c1-18(2)29(17-20-11-9-19(10-12-20)13-14-24(30)28-32)16-15-22-21-7-5-6-8-23(21)27-25(22)26(3,4)31/h5-14,18,27,31-32H,15-17H2,1-4H3,(H,28,30)/b14-13+
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n/an/a 4n/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
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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n/an/a 4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of SCF-induced phosphorylation of c-KIT in human TF1 cells after 1 hr by immunoblot analysis


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1 |r,wU:11.11,wD:14.18,(-9.05,.18,;-7.58,.64,;-7.09,2.1,;-5.55,2.08,;-4.8,3.43,;-3.26,3.44,;-2.48,2.12,;-.94,2.14,;-.18,3.48,;-.98,4.81,;-2.52,4.79,;1.35,3.5,;2.1,4.85,;3.65,4.86,;4.44,3.53,;3.68,2.19,;2.14,2.18,;5.97,3.55,;6.75,2.22,;8.29,2.23,;9.05,3.57,;8.27,4.9,;6.73,4.89,;-5.09,.62,;-6.35,-.28,;-6.36,-1.81,;-5.04,-2.59,;-5.05,-4.13,;-6.39,-4.89,;-7.72,-4.11,;-7.71,-2.57,)|
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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n/an/a 4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of c-KIT-mediated ERK 1/2 phosphorylation in human TF1 cells at 4 to 12 nM after 1 hr by immunoblot analysis


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350826
PNG
(CHEMBL1819266)
Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3ncccc23)cc1 |w:5.5|
Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-19-17(16)2-1-10-21-19/h1-8,10,13,20,25H,9,11-12H2,(H,21,22)(H,23,24)
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n/an/a 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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350838
PNG
(CHEMBL1819271)
Show SMILES CCc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H24N4O2/c1-2-19-18(20-5-3-4-14-25(20)23-19)12-13-22-15-17-8-6-16(7-9-17)10-11-21(26)24-27/h3-11,14,22,27H,2,12-13,15H2,1H3,(H,24,26)/b11-10+
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n/an/a 6n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350829
PNG
(CHEMBL1819269)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnn3ccccc23)cc1
Show InChI InChI=1S/C19H20N4O2/c24-19(22-25)9-8-15-4-6-16(7-5-15)13-20-11-10-17-14-21-23-12-2-1-3-18(17)23/h1-9,12,14,20,25H,10-11,13H2,(H,22,24)/b9-8+
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n/an/a 6n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350824
PNG
(CHEMBL1819264)
Show SMILES Cc1[nH]c2nccnc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:18.19|
Show InChI InChI=1S/C19H21N5O2/c1-13-16(18-19(23-13)22-11-10-21-18)8-9-20-12-15-4-2-14(3-5-15)6-7-17(25)24-26/h2-7,10-11,20,26H,8-9,12H2,1H3,(H,22,23)(H,24,25)
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n/an/a 8n/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
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 8n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Kit by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 8n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of FLT3


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
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))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 8n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50355479
PNG
(CHEMBL1835746)
Show SMILES COc1ccccc1Nc1nc(N)n(n1)-c1cc(NCCN(C)C)ncn1
Show InChI InChI=1S/C17H23N9O/c1-25(2)9-8-19-14-10-15(21-11-20-14)26-16(18)23-17(24-26)22-12-6-4-5-7-13(12)27-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)(H3,18,22,23,24)
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n/an/a 9n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50355480
PNG
(CHEMBL1835747)
Show SMILES Nc1nc(Nc2ccc(cc2)N2CCOCC2)nn1-c1ccccn1
Show InChI InChI=1S/C17H19N7O/c18-16-21-17(22-24(16)15-3-1-2-8-19-15)20-13-4-6-14(7-5-13)23-9-11-25-12-10-23/h1-8H,9-12H2,(H3,18,20,21,22)
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n/an/a 10n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350828
PNG
(CHEMBL1819268)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnc3ccccn23)cc1
Show InChI InChI=1S/C19H20N4O2/c24-19(22-25)9-8-15-4-6-16(7-5-15)13-20-11-10-17-14-21-18-3-1-2-12-23(17)18/h1-9,12,14,20,25H,10-11,13H2,(H,22,24)/b9-8+
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n/an/a 10n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350822
PNG
(CHEMBL1819262)
Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3cccnc23)cc1 |w:5.5|
Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-17-2-1-10-21-19(16)17/h1-8,10,13,20,22,25H,9,11-12H2,(H,23,24)
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n/an/a 11n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350817
PNG
(CHEMBL1819256)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c([nH]c3ccccc23)-c2ccccn2)cc1
Show InChI InChI=1S/C25H24N4O2/c30-24(29-31)13-12-18-8-10-19(11-9-18)17-26-16-14-21-20-5-1-2-6-22(20)28-25(21)23-7-3-4-15-27-23/h1-13,15,26,28,31H,14,16-17H2,(H,29,30)/b13-12+
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n/an/a 12n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350813
PNG
(CHEMBL1819141)
Show SMILES CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H27N3O2/c1-2-14-26(15-13-20-16-24-22-6-4-3-5-21(20)22)17-19-9-7-18(8-10-19)11-12-23(27)25-28/h3-12,16,24,28H,2,13-15,17H2,1H3,(H,25,27)/b12-11+
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n/an/a 12n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350816
PNG
(CHEMBL1819255)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c([nH]c3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C26H25N3O2/c30-25(29-31)15-14-19-10-12-20(13-11-19)18-27-17-16-23-22-8-4-5-9-24(22)28-26(23)21-6-2-1-3-7-21/h1-15,27-28,31H,16-18H2,(H,29,30)/b15-14+
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n/an/a 12n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350810
PNG
(CHEMBL1819138)
Show SMILES Cc1[nH]c2ccccc2c1CCN(CCF)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H26FN3O2/c1-17-20(21-4-2-3-5-22(21)25-17)12-14-27(15-13-24)16-19-8-6-18(7-9-19)10-11-23(28)26-29/h2-11,25,29H,12-16H2,1H3,(H,26,28)/b11-10+
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n/an/a 13n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 15n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50134232
PNG
((E)-N-Hydroxy-3-(4-{[2-(1H-indol-3-yl)-ethylamino]...)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C20H21N3O2/c24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19/h1-10,14,21-22,25H,11-13H2,(H,23,24)/b10-9+
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n/an/a 15n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350834
PNG
(CHEMBL1819259)
Show SMILES Cc1noc(C)c1-c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1 |(-6.03,-13.03,;-4.7,-12.25,;-3.29,-12.87,;-2.26,-11.72,;-3.04,-10.39,;-2.42,-8.98,;-4.56,-10.72,;-5.71,-9.69,;-7.22,-10.01,;-8,-8.67,;-9.51,-8.34,;-9.98,-6.87,;-8.94,-5.73,;-7.44,-6.05,;-6.96,-7.52,;-5.55,-8.15,;-4.21,-7.37,;-2.88,-8.14,;-1.54,-7.37,;-.21,-8.14,;1.12,-7.37,;1.12,-5.82,;2.45,-5.05,;3.79,-5.82,;5.12,-5.04,;6.46,-5.81,;7.79,-5.03,;7.78,-3.49,;9.12,-5.8,;10.45,-5.02,;3.79,-7.37,;2.46,-8.14,)|
Show InChI InChI=1S/C25H26N4O3/c1-16-24(17(2)32-29-16)25-21(20-5-3-4-6-22(20)27-25)13-14-26-15-19-9-7-18(8-10-19)11-12-23(30)28-31/h3-12,26-27,31H,13-15H2,1-2H3,(H,28,30)/b12-11+
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n/an/a 17n/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
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50355480
PNG
(CHEMBL1835747)
Show SMILES Nc1nc(Nc2ccc(cc2)N2CCOCC2)nn1-c1ccccn1
Show InChI InChI=1S/C17H19N7O/c18-16-21-17(22-24(16)15-3-1-2-8-19-15)20-13-4-6-14(7-5-13)23-9-11-25-12-10-23/h1-8H,9-12H2,(H3,18,20,21,22)
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n/an/a 18n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Kit by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50355482
PNG
(CHEMBL1835749)
Show SMILES Nc1nc(Nc2ccc(cc2)C(=O)NCCN2CCOCC2)nn1-c1ccccn1
Show InChI InChI=1S/C20H24N8O2/c21-19-25-20(26-28(19)17-3-1-2-8-22-17)24-16-6-4-15(5-7-16)18(29)23-9-10-27-11-13-30-14-12-27/h1-8H,9-14H2,(H,23,29)(H3,21,24,25,26)
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n/an/a 19n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350825
PNG
(CHEMBL1819265)
Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3ccncc23)cc1 |w:5.5|
Show InChI InChI=1S/C19H20N4O2/c24-19(23-25)6-5-14-1-3-15(4-2-14)11-20-9-7-16-12-22-18-8-10-21-13-17(16)18/h1-6,8,10,12-13,20,22,25H,7,9,11H2,(H,23,24)
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n/an/a 21n/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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350809
PNG
(CHEMBL1819137)
Show SMILES CCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O2/c1-2-25(14-13-19-15-23-21-6-4-3-5-20(19)21)16-18-9-7-17(8-10-18)11-12-22(26)24-27/h3-12,15,23,27H,2,13-14,16H2,1H3,(H,24,26)/b12-11+
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n/an/a 22n/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
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50355482
PNG
(CHEMBL1835749)
Show SMILES Nc1nc(Nc2ccc(cc2)C(=O)NCCN2CCOCC2)nn1-c1ccccn1
Show InChI InChI=1S/C20H24N8O2/c21-19-25-20(26-28(19)17-3-1-2-8-22-17)24-16-6-4-15(5-7-16)18(29)23-9-10-27-11-13-30-14-12-27/h1-8H,9-14H2,(H,23,29)(H3,21,24,25,26)
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n/an/a 23n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Kit by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50134227
PNG
((E)-N-Hydroxy-3-[4-({[2-(1H-indol-3-yl)-ethyl]-iso...)
Show SMILES CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H27N3O2/c1-17(2)26(14-13-20-15-24-22-6-4-3-5-21(20)22)16-19-9-7-18(8-10-19)11-12-23(27)25-28/h3-12,15,17,24,28H,13-14,16H2,1-2H3,(H,25,27)/b12-11+
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n/an/a 23n/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
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