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Compile Data Set for Download or QSAR

Found 486 hits with Last Name = 'shin' and Initial = 'n'   
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
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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1n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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4.90n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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7.90n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
SET domain-containing protein 7/9 (Set7/9)


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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1.50E+4n/an/an/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of recombinant Set7/9 (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ac-KRSK-MCA peptide/SAM as substrate preincubated fo...


J Med Chem 59: 3650-60 (2016)


BindingDB Entry DOI: 10.7270/Q2X068Z4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM50366958
PNG
(CHEMBL1790587)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C29H43N5O7/c1-4-18(2)25-29(39)34-16-8-10-23(34)28(38)30-21(9-6-5-7-11-24(35)33-40)26(36)31-22(27(37)32-25)17-19-12-14-20(41-3)15-13-19/h12-15,18,21-23,25,40H,4-11,16-17H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,21+,22-,23-,25+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse melanoma B16/BL6 cells


Bioorg Med Chem Lett 14: 2427-31 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.018
BindingDB Entry DOI: 10.7270/Q20V8DC5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50051031
PNG
(CHEMBL2158745)
Show SMILES [H][C@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCCCC(=O)NO)NC2=O)[C@@H](C)CC |r|
Show InChI InChI=1/C29H43N5O7/c1-4-18(2)25-29(39)34-16-8-10-23(34)28(38)30-21(9-6-5-7-11-24(35)33-40)26(36)31-22(27(37)32-25)17-19-12-14-20(41-3)15-13-19/h12-15,18,21-23,25,40H,4-11,16-17H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,21-,22+,23+,25-/s2
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n/an/a 0.400n/an/an/an/an/an/a



University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIP...


Bioorg Med Chem 22: 3862-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.031
BindingDB Entry DOI: 10.7270/Q2K93953
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170524
PNG
(US9085540, 64)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)[C@H](C)C2)nc1Oc1cccc(NC(=O)C=C)c1 |r|
Show InChI InChI=1/C28H33N7O3/c1-5-23-28(38-22-9-7-8-20(16-22)30-24(36)6-2)33-27(25(32-23)26(29)37)31-19-10-12-21(13-11-19)35-15-14-34(4)18(3)17-35/h6-13,16,18H,2,5,14-15,17H2,1,3-4H3,(H2,29,37)(H,30,36)(H,31,33)/t18-/s2
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US Patent
n/an/a 0.560n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Gastrin releasing peptide receptor


(MOUSE)
BDBM50012304
PNG
(2-{2-[2-[2-(2,2-Dimethyl-propionylamino)-3-(3H-imi...)
Show SMILES CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C48H72N12O7/c1-10-11-12-15-32(18-28(2)3)56-44(64)38(20-33-23-49-26-53-33)57-40(61)25-52-46(66)41(29(4)5)60-42(62)30(6)55-43(63)37(19-31-22-51-36-17-14-13-16-35(31)36)58-45(65)39(21-34-24-50-27-54-34)59-47(67)48(7,8)9/h13-14,16-17,22-24,26-30,32,37-39,41,51H,10-12,15,18-21,25H2,1-9H3,(H,49,53)(H,50,54)(H,52,66)(H,55,63)(H,56,64)(H,57,61)(H,58,65)(H,59,67)(H,60,62)/t30-,32+,37-,38-,39-,41-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against Swiss 3T3 murine fibroblast cells.


J Med Chem 34: 2102-7 (1991)


BindingDB Entry DOI: 10.7270/Q2X63KXB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Mus musculus)
BDBM50048864
PNG
(CHEMBL3310505)
Show SMILES [H][C@@]12CC(=O)N[C@H](C(C)C)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O2 |r,t:20|
Show InChI InChI=1/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/s2
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n/an/a 0.625n/an/an/an/an/an/a



University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreito...


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170503
PNG
(US9085540, 43)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c(CC)nc2C(N)=O)cc1
Show InChI InChI=1S/C28H33N7O3/c1-4-23-28(38-22-9-7-8-20(18-22)30-24(36)5-2)33-27(25(32-23)26(29)37)31-19-10-12-21(13-11-19)35-16-14-34(6-3)15-17-35/h5,7-13,18H,2,4,6,14-17H2,1,3H3,(H2,29,37)(H,30,36)(H,31,33)
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n/an/a 0.660n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric as...


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170486
PNG
(US9085540, 26)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)cnc2C(N)=O)cc1
Show InChI InChI=1S/C25H27N7O3/c1-3-21(33)28-18-5-4-6-20(15-18)35-22-16-27-23(24(26)34)25(30-22)29-17-7-9-19(10-8-17)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H2,26,34)(H,28,33)(H,29,30)
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n/an/a 0.920n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50048864
PNG
(CHEMBL3310505)
Show SMILES [H][C@@]12CC(=O)N[C@H](C(C)C)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O2 |r,t:20|
Show InChI InChI=1/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/s2
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n/an/a 1n/an/an/an/an/an/a



University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreito...


Bioorg Med Chem 22: 3850-5 (2014)


Article DOI: 10.1016/j.bmc.2014.06.029
BindingDB Entry DOI: 10.7270/Q23F4R9P
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19151
PNG
((1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-bis(propa...)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C |r,t:12|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorimetric assay in presence of DTT


Bioorg Med Chem Lett 22: 6770-2 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.004
BindingDB Entry DOI: 10.7270/Q26M37XT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170486
PNG
(US9085540, 26)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)cnc2C(N)=O)cc1
Show InChI InChI=1S/C25H27N7O3/c1-3-21(33)28-18-5-4-6-20(15-18)35-22-16-27-23(24(26)34)25(30-22)29-17-7-9-19(10-8-17)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H2,26,34)(H,28,33)(H,29,30)
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n/an/a 1.10n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170484
PNG
(US9085540, 24)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(C)c2)nc1C1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C32H46N8O2/c1-5-26-29(23-9-13-40(14-10-23)28(41)6-2)36-32(30(35-26)31(33)42)34-24-7-8-27(22(3)21-24)39-15-11-25(12-16-39)38-19-17-37(4)18-20-38/h6-8,21,23,25H,2,5,9-20H2,1,3-4H3,(H2,33,42)(H,34,36)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50339029
PNG
(5-({4-[(3S)-4-(5-Bromo-2,3-dihydro-1H-inden-1-yl)-...)
Show SMILES C[C@H]1CN(CCN1C1CCc2cc(Br)ccc12)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C |r|
Show InChI InChI=1S/C27H36BrN5O/c1-18-16-32(13-14-33(18)24-8-5-21-15-22(28)6-7-23(21)24)27(4)9-11-31(12-10-27)26(34)25-19(2)29-17-30-20(25)3/h6-7,15,17-18,24H,5,8-14,16H2,1-4H3/t18-,24?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis


ACS Med Chem Lett 1: 483-487 (2010)


Article DOI: 10.1021/ml1001536
BindingDB Entry DOI: 10.7270/Q2SQ90PC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170475
PNG
(US9085540, 15)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1cccc(NC(=O)C=C)c1C
Show InChI InChI=1S/C28H33N7O3/c1-5-21-28(38-23-9-7-8-22(18(23)3)31-24(36)6-2)33-27(25(32-21)26(29)37)30-19-10-12-20(13-11-19)35-16-14-34(4)15-17-35/h6-13H,2,5,14-17H2,1,3-4H3,(H2,29,37)(H,30,33)(H,31,36)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Gastrin releasing peptide receptor


(MOUSE)
BDBM50012313
PNG
(2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propio...)
Show SMILES CC(C)CC(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C
Show InChI InChI=1S/C44H64N12O7/c1-24(2)13-30(14-25(3)4)53-42(61)37(17-32-20-46-23-50-32)54-38(58)21-48-44(63)39(26(5)6)56-40(59)27(7)51-41(60)35(15-29-18-47-34-12-10-9-11-33(29)34)55-43(62)36(52-28(8)57)16-31-19-45-22-49-31/h9-12,18-20,22-27,30,35-37,39,47H,13-17,21H2,1-8H3,(H,45,49)(H,46,50)(H,48,63)(H,51,60)(H,52,57)(H,53,61)(H,54,58)(H,55,62)(H,56,59)/t27-,35-,36-,37-,39-/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.


J Med Chem 34: 2102-7 (1991)


BindingDB Entry DOI: 10.7270/Q2X63KXB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170533
PNG
(US9085540, 73)
Show SMILES CCC(=O)N1CC[C@H](C1)Oc1nc(Nc2ccc(cc2)N2CCN(C)CC2)c(nc1CC)C(N)=O |r|
Show InChI InChI=1/C25H35N7O3/c1-4-20-25(35-19-10-11-32(16-19)21(33)5-2)29-24(22(28-20)23(26)34)27-17-6-8-18(9-7-17)31-14-12-30(3)13-15-31/h6-9,19H,4-5,10-16H2,1-3H3,(H2,26,34)(H,27,29)/t19-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170475
PNG
(US9085540, 15)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1cccc(NC(=O)C=C)c1C
Show InChI InChI=1S/C28H33N7O3/c1-5-21-28(38-23-9-7-8-22(18(23)3)31-24(36)6-2)33-27(25(32-21)26(29)37)30-19-10-12-20(13-11-19)35-16-14-34(4)15-17-35/h6-13H,2,5,14-17H2,1,3-4H3,(H2,29,37)(H,30,33)(H,31,36)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50339030
PNG
(4,6-Dimethyl-5-[(4-methyl-4-{(3S)-3-methyl-4-[5-(t...)
Show SMILES C[C@H]1CN(CCN1C1CCc2cc(ccc12)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C |r|
Show InChI InChI=1S/C28H36F3N5O/c1-18-16-35(13-14-36(18)24-8-5-21-15-22(28(29,30)31)6-7-23(21)24)27(4)9-11-34(12-10-27)26(37)25-19(2)32-17-33-20(25)3/h6-7,15,17-18,24H,5,8-14,16H2,1-4H3/t18-,24?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis


ACS Med Chem Lett 1: 483-487 (2010)


Article DOI: 10.1021/ml1001536
BindingDB Entry DOI: 10.7270/Q2SQ90PC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170540
PNG
(US9085540, 80)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(C)c2)nc1O[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1/C32H46N8O3/c1-5-26-32(43-25-8-7-13-40(21-25)28(41)6-2)36-31(29(35-26)30(33)42)34-23-9-10-27(22(3)20-23)39-14-11-24(12-15-39)38-18-16-37(4)17-19-38/h6,9-10,20,24-25H,2,5,7-8,11-19,21H2,1,3-4H3,(H2,33,42)(H,34,36)/t25-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170523
PNG
(US9085540, 63)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)[C@@H](C)C2)nc1Oc1cccc(NC(=O)C=C)c1 |r|
Show InChI InChI=1/C28H33N7O3/c1-5-23-28(38-22-9-7-8-20(16-22)30-24(36)6-2)33-27(25(32-23)26(29)37)31-19-10-12-21(13-11-19)35-15-14-34(4)18(3)17-35/h6-13,16,18H,2,5,14-15,17H2,1,3-4H3,(H2,29,37)(H,30,36)(H,31,33)/t18-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50145685
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-met...)
Show SMILES COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis


ACS Med Chem Lett 1: 483-487 (2010)


Article DOI: 10.1021/ml1001536
BindingDB Entry DOI: 10.7270/Q2SQ90PC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170502
PNG
(US9085540, 42)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(OC)c(c2)N2CCN(C)CC2)nc1Oc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C28H33N7O4/c1-5-21-28(39-20-9-7-8-18(16-20)30-24(36)6-2)33-27(25(32-21)26(29)37)31-19-10-11-23(38-4)22(17-19)35-14-12-34(3)13-15-35/h6-11,16-17H,2,5,12-15H2,1,3-4H3,(H2,29,37)(H,30,36)(H,31,33)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170529
PNG
(US9085540, 69)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCC(CC2)N2CCN(C)CC2)nc1C1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C31H44N8O2/c1-4-26-28(22-10-14-39(15-11-22)27(40)5-2)35-31(29(34-26)30(32)41)33-23-6-8-24(9-7-23)37-16-12-25(13-17-37)38-20-18-36(3)19-21-38/h5-9,22,25H,2,4,10-21H2,1,3H3,(H2,32,41)(H,33,35)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170461
PNG
(US9085540, 1)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C27H31N7O3/c1-4-22-27(37-21-8-6-7-19(17-21)29-23(35)5-2)32-26(24(31-22)25(28)36)30-18-9-11-20(12-10-18)34-15-13-33(3)14-16-34/h5-12,17H,2,4,13-16H2,1,3H3,(H2,28,36)(H,29,35)(H,30,32)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170516
PNG
(US9085540, 56)
Show SMILES CC(C)c1nc(C(N)=O)c(Nc2cnn(c2)C2CCN(C)CC2)nc1Oc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C26H32N8O3/c1-5-21(35)29-17-7-6-8-20(13-17)37-26-22(16(2)3)31-23(24(27)36)25(32-26)30-18-14-28-34(15-18)19-9-11-33(4)12-10-19/h5-8,13-16,19H,1,9-12H2,2-4H3,(H2,27,36)(H,29,35)(H,30,32)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170539
PNG
(US9085540, 79)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCC(CC2)N2CCN(C)CC2)nc1O[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1/C31H44N8O3/c1-4-26-31(42-25-7-6-14-39(21-25)27(40)5-2)35-30(28(34-26)29(32)41)33-22-8-10-23(11-9-22)37-15-12-24(13-16-37)38-19-17-36(3)18-20-38/h5,8-11,24-25H,2,4,6-7,12-21H2,1,3H3,(H2,32,41)(H,33,35)/t25-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170463
PNG
(US9085540, 3)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1cccc(NC(=O)\C=C\CN(C)C)c1
Show InChI InChI=1S/C30H38N8O3/c1-5-25-30(41-24-9-6-8-22(20-24)32-26(39)10-7-15-36(2)3)35-29(27(34-25)28(31)40)33-21-11-13-23(14-12-21)38-18-16-37(4)17-19-38/h6-14,20H,5,15-19H2,1-4H3,(H2,31,40)(H,32,39)(H,33,35)/b10-7+
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170503
PNG
(US9085540, 43)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c(CC)nc2C(N)=O)cc1
Show InChI InChI=1S/C28H33N7O3/c1-4-23-28(38-22-9-7-8-20(18-22)30-24(36)5-2)33-27(25(32-23)26(29)37)31-19-10-12-21(13-11-19)35-16-14-34(6-3)15-17-35/h5,7-13,18H,2,4,6,14-17H2,1,3H3,(H2,29,37)(H,30,36)(H,31,33)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170502
PNG
(US9085540, 42)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(OC)c(c2)N2CCN(C)CC2)nc1Oc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C28H33N7O4/c1-5-21-28(39-20-9-7-8-18(16-20)30-24(36)6-2)33-27(25(32-21)26(29)37)31-19-10-11-23(38-4)22(17-19)35-14-12-34(3)13-15-35/h6-11,16-17H,2,5,12-15H2,1,3-4H3,(H2,29,37)(H,30,36)(H,31,33)
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Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay


Antimicrob Agents Chemother 53: 3088-96 (2009)


Article DOI: 10.1128/AAC.01667-08
BindingDB Entry DOI: 10.7270/Q2VM4CHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gastrin releasing peptide receptor


(MOUSE)
BDBM50012318
PNG
(2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propio...)
Show SMILES CCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C
Show InChI InChI=1S/C44H64N12O7/c1-8-9-12-30(15-25(2)3)53-42(61)37(18-32-21-46-24-50-32)54-38(58)22-48-44(63)39(26(4)5)56-40(59)27(6)51-41(60)35(16-29-19-47-34-14-11-10-13-33(29)34)55-43(62)36(52-28(7)57)17-31-20-45-23-49-31/h10-11,13-14,19-21,23-27,30,35-37,39,47H,8-9,12,15-18,22H2,1-7H3,(H,45,49)(H,46,50)(H,48,63)(H,51,60)(H,52,57)(H,53,61)(H,54,58)(H,55,62)(H,56,59)/t27-,30+,35-,36-,37-,39-/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against Swiss 3T3 murine fibroblast cells.


J Med Chem 34: 2102-7 (1991)


BindingDB Entry DOI: 10.7270/Q2X63KXB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM170482
PNG
(US9085540, 22)
Show SMILES CC(C)c1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C28H33N7O3/c1-5-23(36)30-20-7-6-8-22(17-20)38-28-24(18(2)3)32-25(26(29)37)27(33-28)31-19-9-11-21(12-10-19)35-15-13-34(4)14-16-35/h5-12,17-18H,1,13-16H2,2-4H3,(H2,29,37)(H,30,36)(H,31,33)
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US Patent
n/an/a 1.5n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...


US Patent US9085540 (2015)


BindingDB Entry DOI: 10.7270/Q2154FSV
More data for this
Ligand-Target Pair
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