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Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'zheng' and Initial = 'p'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IPT uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50425189
PNG
(CHEMBL2314217)
Show SMILES CN(C)Cc1cc(I)ccc1Sc1ccccc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-13-9-14(17)7-8-16(13)20-15-6-4-3-5-12(15)11-19/h3-9,19H,10-11H2,1-2H3
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0.0300n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IDAM uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50425187
PNG
(CHEMBL2314215)
Show SMILES FCCOC(=O)[C@@H]1[C@H]2CC[C@H](C[C@@H]1c1ccc(\C=C/I)cc1)N2 |r,TLB:13:12:22:8.9,THB:4:6:22:8.9|
Show InChI InChI=1S/C18H21FINO2/c19-8-10-23-18(22)17-15(11-14-5-6-16(17)21-14)13-3-1-12(2-4-13)7-9-20/h1-4,7,9,14-17,21H,5-6,8,10-11H2/b9-7-/t14-,15-,16-,17+/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IPT uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301022
PNG
((+)-9-fluoropropyl-dihydrotetrabenazine | CHEMBL57...)
Show SMILES COc1cc2[C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CCc2cc1OCCCF |r|
Show InChI InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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0.780n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IDAM uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50425190
PNG
(CHEMBL2314216)
Show SMILES CN(C)Cc1cc(I)ccc1Sc1ccccc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-9-12(16)7-8-14(11)19-15-6-4-3-5-13(15)17/h3-9H,10,17H2,1-2H3
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1n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IDAM uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301021
PNG
((+)-dihydrotetrabenzaine | CHEMBL576222)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
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1.03n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344439
PNG
(CHEMBL1780005 | rac-(2R)-9,10-dimethoxy-3-(2-methy...)
Show SMILES COc1cc2CCN3CC(CC(C)=C)[C@H](O)CC3c2cc1OC |r|
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,14,16-17,21H,1,5-7,10-11H2,2-4H3/t14?,16?,17-/m1/s1
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5.98n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344443
PNG
(CHEMBL1780009 | rac-(2R)-9-(3-fluoropropoxy)-10-me...)
Show SMILES COc1cc2C3C[C@@H](O)C(CN3CCc2cc1OCCCF)\C=C\C |r|
Show InChI InChI=1S/C20H28FNO3/c1-3-5-15-13-22-8-6-14-10-20(25-9-4-7-21)19(24-2)11-16(14)17(22)12-18(15)23/h3,5,10-11,15,17-18,23H,4,6-9,12-13H2,1-2H3/b5-3+/t15?,17?,18-/m1/s1
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22.4n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [18F](+)-FP-DTBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344440
PNG
(CHEMBL1780006 | rac-(2R)-3-(cyclobutylmethyl)-9,10...)
Show SMILES COc1cc2CCN3CC(CC4CCC4)[C@H](O)CC3c2cc1OC |r|
Show InChI InChI=1S/C20H29NO3/c1-23-19-9-14-6-7-21-12-15(8-13-4-3-5-13)18(22)11-17(21)16(14)10-20(19)24-2/h9-10,13,15,17-18,22H,3-8,11-12H2,1-2H3/t15?,17?,18-/m1/s1
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26.9n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344442
PNG
(CHEMBL1780008 | rac-(2R)-3-(cyclohexylmethyl)-9,10...)
Show SMILES COc1cc2CCN3CC(CC4CCCCC4)[C@H](O)CC3c2cc1OC |r|
Show InChI InChI=1S/C22H33NO3/c1-25-21-11-16-8-9-23-14-17(10-15-6-4-3-5-7-15)20(24)13-19(23)18(16)12-22(21)26-2/h11-12,15,17,19-20,24H,3-10,13-14H2,1-2H3/t17?,19?,20-/m1/s1
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137n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344441
PNG
(CHEMBL1780007 | rac-(2R)-3-(cyclopentylmethyl)-9,1...)
Show SMILES COc1cc2CCN3CC(CC4CCCC4)[C@H](O)CC3c2cc1OC |r|
Show InChI InChI=1S/C21H31NO3/c1-24-20-10-15-7-8-22-13-16(9-14-5-3-4-6-14)19(23)12-18(22)17(15)11-21(20)25-2/h10-11,14,16,18-19,23H,3-9,12-13H2,1-2H3/t16?,18?,19-/m1/s1
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227n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344438
PNG
(CHEMBL1780004 | rac-(2R)-3-allyl-9,10-dimethoxy-2,...)
Show SMILES COc1cc2CCN3CC(CC=C)[C@H](O)CC3c2cc1OC |r|
Show InChI InChI=1S/C18H25NO3/c1-4-5-13-11-19-7-6-12-8-17(21-2)18(22-3)9-14(12)15(19)10-16(13)20/h4,8-9,13,15-16,20H,1,5-7,10-11H2,2-3H3/t13?,15?,16-/m1/s1
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253n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [18F](+)-FP-DTBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251300
PNG
(CHEMBL4066684)
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n/an/a 1.10n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50152685
PNG
(CHEMBL3780676)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C40H36ClF2N5O5/c1-46-17-19-47(20-18-46)16-5-21-52-36-24-31-29(23-35(36)51-2)33(14-15-44-31)53-34-13-10-26(22-30(34)43)45-39(49)37-38(41)28-6-3-4-7-32(28)48(40(37)50)27-11-8-25(42)9-12-27/h3-4,6-15,22-24H,5,16-21H2,1-2H3,(H,45,49)
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n/an/a 1.20n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1794-8 (2016)


BindingDB Entry DOI: 10.7270/Q2TT4ST4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50251300
PNG
(CHEMBL4066684)
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n/an/a 1.30n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shi...


Bioorg Med Chem 24: 1495-503 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TCZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL




Bioorg Med Chem 25: 3148-3157 (2017)


Article DOI: 10.1016/j.bmc.2017.04.001
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50154813
PNG
(CHEMBL3774451)
Show SMILES Fc1ccc(cc1)-n1nnc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1C(F)(F)F
Show InChI InChI=1S/C23H13F5N6O2/c24-12-1-4-14(5-2-12)34-20(23(26,27)28)19(32-33-34)22(35)31-13-3-6-18(16(25)11-13)36-17-8-10-30-21-15(17)7-9-29-21/h1-11H,(H,29,30)(H,31,35)
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n/an/a 1.70n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50152684
PNG
(CHEMBL3781716)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C40H37ClFN5O5/c1-45-18-20-46(21-19-45)17-8-22-51-36-25-31-29(24-35(36)50-2)33(15-16-43-31)52-34-14-13-26(23-30(34)42)44-39(48)37-38(41)28-11-6-7-12-32(28)47(40(37)49)27-9-4-3-5-10-27/h3-7,9-16,23-25H,8,17-22H2,1-2H3,(H,44,48)
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n/an/a 1.80n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1794-8 (2016)


BindingDB Entry DOI: 10.7270/Q2TT4ST4
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 1.80n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1794-8 (2016)


BindingDB Entry DOI: 10.7270/Q2TT4ST4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 1.90n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50154813
PNG
(CHEMBL3774451)
Show SMILES Fc1ccc(cc1)-n1nnc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1C(F)(F)F
Show InChI InChI=1S/C23H13F5N6O2/c24-12-1-4-14(5-2-12)34-20(23(26,27)28)19(32-33-34)22(35)31-13-3-6-18(16(25)11-13)36-17-8-10-30-21-15(17)7-9-29-21/h1-11H,(H,29,30)(H,31,35)
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n/an/a 2.10n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50152685
PNG
(CHEMBL3780676)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C40H36ClF2N5O5/c1-46-17-19-47(20-18-46)16-5-21-52-36-24-31-29(23-35(36)51-2)33(14-15-44-31)53-34-13-10-26(22-30(34)43)45-39(49)37-38(41)28-6-3-4-7-32(28)48(40(37)50)27-11-8-25(42)9-12-27/h3-4,6-15,22-24H,5,16-21H2,1-2H3,(H,45,49)
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n/an/a 2.20n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1794-8 (2016)


BindingDB Entry DOI: 10.7270/Q2TT4ST4
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay


Eur J Med Chem 116: 27-35 (2016)


BindingDB Entry DOI: 10.7270/Q2V40X38
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PI substrate incubated for 60 mins by kinase-glo luminescence assay


Bioorg Med Chem 24: 3862-9 (2016)


BindingDB Entry DOI: 10.7270/Q2M32XP4
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50152683
PNG
(CHEMBL3781674)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
Show InChI InChI=1S/C41H37ClF2N4O5/c1-25-15-19-47(20-16-25)18-5-21-52-37-24-32-30(23-36(37)51-2)34(14-17-45-32)53-35-13-10-27(22-31(35)44)46-40(49)38-39(42)29-6-3-4-7-33(29)48(41(38)50)28-11-8-26(43)9-12-28/h3-4,6-14,17,22-25H,5,15-16,18-21H2,1-2H3,(H,46,49)
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n/an/a 3.30n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1794-8 (2016)


BindingDB Entry DOI: 10.7270/Q2TT4ST4
More data for this
Ligand-Target Pair
VEGF-receptor 2 and PDGF-receptor beta (KDR and PDGFR beta)


(Homo sapiens (Human))
BDBM50251300
PNG
(CHEMBL4066684)
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n/an/a 3.30n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50148026
PNG
(CHEMBL3763790)
Show SMILES COc1ccc(\C=C\C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c(OC)c1OC |r|
Show InChI InChI=1/C30H28ClFN4O6/c1-38-25-8-4-17(28(39-2)29(25)40-3)5-9-27(37)36-24-13-20-23(14-26(24)42-19-10-11-41-15-19)33-16-34-30(20)35-18-6-7-22(32)21(31)12-18/h4-9,12-14,16,19H,10-11,15H2,1-3H3,(H,36,37)(H,33,34,35)/b9-5+/t19-/s2
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n/an/a 3.60n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shi...


Bioorg Med Chem 24: 1495-503 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TCZ
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50154813
PNG
(CHEMBL3774451)
Show SMILES Fc1ccc(cc1)-n1nnc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1C(F)(F)F
Show InChI InChI=1S/C23H13F5N6O2/c24-12-1-4-14(5-2-12)34-20(23(26,27)28)19(32-33-34)22(35)31-13-3-6-18(16(25)11-13)36-17-8-10-30-21-15(17)7-9-29-21/h1-11H,(H,29,30)(H,31,35)
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n/an/a 4.60n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251333
PNG
(CHEMBL4093275)
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n/an/a 5n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50154823
PNG
(CHEMBL3774498)
Show SMILES Fc1cc(NC(=O)c2nnn(c2C(F)(F)F)-c2ccccc2F)ccc1Oc1ccnc2[nH]ccc12
Show InChI InChI=1S/C23H13F5N6O2/c24-14-3-1-2-4-16(14)34-20(23(26,27)28)19(32-33-34)22(35)31-12-5-6-18(15(25)11-12)36-17-8-10-30-21-13(17)7-9-29-21/h1-11H,(H,29,30)(H,31,35)
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n/an/a 5.20n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50152678
PNG
(CHEMBL3780761)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C39H33ClF2N4O6/c1-49-34-22-28-30(23-35(34)51-18-4-15-45-16-19-50-20-17-45)43-14-13-32(28)52-33-12-9-25(21-29(33)42)44-38(47)36-37(40)27-5-2-3-6-31(27)46(39(36)48)26-10-7-24(41)8-11-26/h2-3,5-14,21-23H,4,15-20H2,1H3,(H,44,47)
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n/an/a 5.30n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1794-8 (2016)


BindingDB Entry DOI: 10.7270/Q2TT4ST4
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251304
PNG
(CHEMBL4087981)
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n/an/a 5.60n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50154816
PNG
(CHEMBL3774862)
Show SMILES Fc1ccc(cc1)-n1nnc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)c1C(F)(F)F
Show InChI InChI=1S/C23H14F4N6O2/c24-13-1-5-15(6-2-13)33-20(23(25,26)27)19(31-32-33)22(34)30-14-3-7-16(8-4-14)35-18-10-12-29-21-17(18)9-11-28-21/h1-12H,(H,28,29)(H,30,34)
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n/an/a 6.40n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50152682
PNG
(CHEMBL3780662)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
Show InChI InChI=1S/C41H38ClFN4O5/c1-26-16-20-46(21-17-26)19-8-22-51-37-25-32-30(24-36(37)50-2)34(15-18-44-32)52-35-14-13-27(23-31(35)43)45-40(48)38-39(42)29-11-6-7-12-33(29)47(41(38)49)28-9-4-3-5-10-28/h3-7,9-15,18,23-26H,8,16-17,19-22H2,1-2H3,(H,45,48)
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n/an/a 6.80n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1794-8 (2016)


BindingDB Entry DOI: 10.7270/Q2TT4ST4
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50154824
PNG
(CHEMBL3774954)
Show SMILES Fc1cc(NC(=O)c2nnn(c2C(F)(F)F)-c2ccccc2)ccc1Oc1ccnc2[nH]ccc12
Show InChI InChI=1S/C23H14F4N6O2/c24-16-12-13(6-7-18(16)35-17-9-11-29-21-15(17)8-10-28-21)30-22(34)19-20(23(25,26)27)33(32-31-19)14-4-2-1-3-5-14/h1-12H,(H,28,29)(H,30,34)
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n/an/a 7.30n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 7.5n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PI3K-alpha kinase (unknown origin) using ULight-4E-BP1 as substrate after 60 mins by luminescence assay


Eur J Med Chem 93: 64-73 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.061
BindingDB Entry DOI: 10.7270/Q2WH2RPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251311
PNG
(CHEMBL4104755)
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n/an/a 8.40n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50148025
PNG
(CHEMBL3763360)
Show SMILES COc1ccc(\C=C\C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1 |r|
Show InChI InChI=1/C28H24ClFN4O4/c1-36-19-6-2-17(3-7-19)4-9-27(35)34-25-13-21-24(14-26(25)38-20-10-11-37-15-20)31-16-32-28(21)33-18-5-8-23(30)22(29)12-18/h2-9,12-14,16,20H,10-11,15H2,1H3,(H,34,35)(H,31,32,33)/b9-4+/t20-/s2
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n/an/a 9.10n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shi...


Bioorg Med Chem 24: 1495-503 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TCZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251293
PNG
(CHEMBL4068286)
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n/an/a 9.20n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251324
PNG
(CHEMBL4089464)
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n/an/a 10n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251303
PNG
(CHEMBL4078189)
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n/an/a 10n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 11n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay


Eur J Med Chem 116: 27-35 (2016)


BindingDB Entry DOI: 10.7270/Q2V40X38
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50251332
PNG
(CHEMBL4102463)
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n/an/a 11n/an/an/an/an/an/a



School of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China. Electronic address: tangqidongcn@126.com.

Curated by ChEMBL




Eur J Med Chem 133: 97-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.045
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50154821
PNG
(CHEMBL3775126)
Show SMILES Fc1ccc(cc1F)-n1nnc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1C(F)(F)F
Show InChI InChI=1S/C23H12F6N6O2/c24-14-3-2-12(10-15(14)25)35-20(23(27,28)29)19(33-34-35)22(36)32-11-1-4-18(16(26)9-11)37-17-6-8-31-21-13(17)5-7-30-21/h1-10H,(H,30,31)(H,32,36)
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n/an/a 11n/an/an/an/an/an/a



Jiangxi Science and Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1680-4 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V7R
More data for this
Ligand-Target Pair
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