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Compile Data Set for Download or QSAR

Found 363 hits with Last Name = 'honda' and Initial = 't'   
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 (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219990
PNG
(CHEMBL293938)
Show SMILES OC(=O)C(F)(F)F.[H][C@@](F)([C@H](O)CO)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:16|
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n/an/a 0.800n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50096347
PNG
(CHEMBL224752)
Show SMILES [H][C@@]12CC[C@]3(C=C(C#N)C(=O)C=C3[C@@]1(C)C=C(C#N)C(=O)C2(C)C)C#C |r,c:11,t:5,17|
Show InChI InChI=1S/C24H20ClFN4O/c1-2-27-15-18-7-5-6-17(28-18)11-13-23-29-21-12-10-16(26)14-19(21)24(31)30(23)22-9-4-3-8-20(22)25/h3-14,27H,2,15H2,1H3/b13-11+
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n/an/a 1n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay


J Med Chem 58: 4738-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00393
BindingDB Entry DOI: 10.7270/Q2V126J4
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 1.13n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane


Bioorg Med Chem 15: 3883-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.009
BindingDB Entry DOI: 10.7270/Q2QZ2BS0
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219984
PNG
(CHEMBL299915)
Show SMILES OC(=O)C(F)(F)F.[H][C@@](N=[N+]=[N-])([C@H](O)CO)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:18|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
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 1.80n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50095155
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
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n/an/a 1.89n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane


Bioorg Med Chem 15: 3883-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.009
BindingDB Entry DOI: 10.7270/Q2QZ2BS0
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50222711
PNG
(CHEMBL350985)
Show SMILES [H][C@@]1(C[C@H](O)[C@H](O)CO1)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:13|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 669-73 (2003)


BindingDB Entry DOI: 10.7270/Q2P84F3T
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50209307
PNG
((S)-N-((S)-1-((S)-1-amino-1-oxo-3-(perfluorophenyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
Show InChI InChI=1S/C32H32F5N5O5/c33-24-19(25(34)27(36)28(37)26(24)35)15-21(29(39)44)40-30(45)22(14-16-5-2-1-3-6-16)41-31(46)23-7-4-12-42(23)32(47)20(38)13-17-8-10-18(43)11-9-17/h1-3,5-6,8-11,20-23,43H,4,7,12-15,38H2,(H2,39,44)(H,40,45)(H,41,46)/t20-,21-,22-,23-/m0/s1
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Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane


Bioorg Med Chem 15: 3883-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.009
BindingDB Entry DOI: 10.7270/Q2QZ2BS0
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50139013
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1
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n/an/a 3.46n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane


Bioorg Med Chem 15: 3883-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.009
BindingDB Entry DOI: 10.7270/Q2QZ2BS0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184049
PNG
(3-(6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCC(O)=O)n4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C23H23N5O5/c1-31-17-11-16(12-18(32-2)21(17)33-3)26-23-24-13-14-9-10-28(22(14)27-23)19-6-4-5-15(25-19)7-8-20(29)30/h4-6,9-13H,7-8H2,1-3H3,(H,29,30)(H,24,26,27)
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n/an/a 4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219992
PNG
(ZANAMIVIR TFA)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:9|
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n/an/a 5.10n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219992
PNG
(ZANAMIVIR TFA)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:9|
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n/an/a 5.40n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219982
PNG
(CHEMBL436160)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9|
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n/an/a 6.10n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50222713
PNG
(CHEMBL423972)
Show SMILES [H][C@]1(OC[C@@H](O)[C@H]1O)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:12|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 669-73 (2003)


BindingDB Entry DOI: 10.7270/Q2P84F3T
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219982
PNG
(CHEMBL436160)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219997
PNG
(CHEMBL57057)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@@H](-[#6]-[#6])-[#8]-[#6]-[#6]-[#6]-[#6]-[#6] |c:9|
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n/an/a 9.10n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219994
PNG
(CHEMBL56541)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6]-[#6]-[#7]-[#6](-[#6])=O)-[#6@H](-[#8])-[#6]-[#8] |c:9|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50222706
PNG
(CHEMBL159225)
Show SMILES [H][C@]1(OCC[C@@H](O)[C@H]1O)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:13|
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n/an/a 10n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 669-73 (2003)


BindingDB Entry DOI: 10.7270/Q2P84F3T
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219987
PNG
(CHEMBL57127)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@@]([#7]-[#6](=O)-[#6]-[#6])([#6@H](-[#8])-[#6]-[#8])[C@]1([H])[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:20|
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n/an/a 10n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219993
PNG
(CHEMBL57651)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](OCCO)[C@H](O)CO |c:9|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50222710
PNG
(CHEMBL349349)
Show SMILES [H][C@]1(OCC(F)(F)[C@@H](O)[C@H]1O)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:15|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 669-73 (2003)


BindingDB Entry DOI: 10.7270/Q2P84F3T
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50209302
PNG
((S)-N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-y...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C32H32F5N5O5/c33-24-19(25(34)27(36)28(37)26(24)35)15-22(30(45)40-21(29(39)44)14-16-5-2-1-3-6-16)41-31(46)23-7-4-12-42(23)32(47)20(38)13-17-8-10-18(43)11-9-17/h1-3,5-6,8-11,20-23,43H,4,7,12-15,38H2,(H2,39,44)(H,40,45)(H,41,46)/t20-,21-,22-,23-/m0/s1
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n/an/a 11.7n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane


Bioorg Med Chem 15: 3883-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.009
BindingDB Entry DOI: 10.7270/Q2QZ2BS0
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
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 12n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 669-73 (2003)


BindingDB Entry DOI: 10.7270/Q2P84F3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50222712
PNG
(CHEMBL351695)
Show SMILES [H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@]1([H])OCCC[C@@H](O)[C@H]1O |c:3|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 669-73 (2003)


BindingDB Entry DOI: 10.7270/Q2P84F3T
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50220004
PNG
(CHEMBL431323)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@@H](-[#6]-[#6])-[#8]-[#6]-[#6]-[#6] |c:9|
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n/an/a 14n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219999
PNG
(CHEMBL58650)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219986
PNG
(CHEMBL56859)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9|
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n/an/a 15n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219991
PNG
(CHEMBL61018)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](OCCN=[N+]=[N-])[C@H](O)CO |c:9|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50096337
PNG
(CHEMBL3577126)
Show SMILES C=CC1(C=CC(=O)C(=C1)C#N)C#C |c:3,7|
Show InChI InChI=1S/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3/b14-13+
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n/an/a 16n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay


J Med Chem 58: 4738-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00393
BindingDB Entry DOI: 10.7270/Q2V126J4
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50220003
PNG
(CHEMBL56664)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@@H](-[#6]-[#6])-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] |c:9|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50096335
PNG
(CHEMBL2064456)
Show SMILES CC1(C=CC(=O)C(=C1)C#N)C#C |c:2,6|
Show InChI InChI=1S/C24H20ClFN4O/c1-29(2)15-18-7-5-6-17(27-18)11-13-23-28-21-12-10-16(26)14-19(21)24(31)30(23)22-9-4-3-8-20(22)25/h3-14H,15H2,1-2H3/b13-11+
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n/an/a 18n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay


J Med Chem 58: 4738-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00393
BindingDB Entry DOI: 10.7270/Q2V126J4
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219985
PNG
(CHEMBL56107)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@@]([#7]-[#6](-[#6])=O)([#6@H](-[#8])-[#6]-[#8])[C@]1([H])[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:19|
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n/an/a 18n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50220007
PNG
(CHEMBL58264)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9|
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n/an/a 20n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50132151
PNG
(CHEMBL101683 | N-(4-Chloro-phenyl)-2-[(pyridin-4-y...)
Show SMILES Clc1ccc(NC(=O)c2ccccc2NCc2ccncc2)cc1
Show InChI InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
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n/an/a 20n/an/an/an/an/an/a



Santen Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of KDR by ELISA


Bioorg Med Chem Lett 18: 2939-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.068
BindingDB Entry DOI: 10.7270/Q2K938F8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM9503
PNG
(2-[(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethy...)
Show SMILES FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc2ccncc2)c1
Show InChI InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)
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n/an/a 23n/an/an/an/an/an/a



Santen Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of KDR by ELISA


Bioorg Med Chem Lett 18: 2939-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.068
BindingDB Entry DOI: 10.7270/Q2K938F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50096348
PNG
(2-Cyano-3,12-Dioxooleana-1,9(11)-Dien-28-Oic Acid ...)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)C(O)=O |r,c:19,33|
Show InChI InChI=1S/C23H19N3O2/c1-16-8-3-4-11-19(16)26-21(14-13-17-9-5-6-15-24-17)25-22-18(23(26)27)10-7-12-20(22)28-2/h3-15H,1-2H3/b14-13+
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n/an/a 23n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay


J Med Chem 58: 4738-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00393
BindingDB Entry DOI: 10.7270/Q2V126J4
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219986
PNG
(CHEMBL56859)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9|
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n/an/a 26n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50220002
PNG
(CHEMBL57652)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](OCCC1CCCCC1)[C@H](O)CO |c:9|
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50377602
PNG
(CHEMBL256556)
Show SMILES Clc1ccc(NC(=O)c2cccnc2SCc2ccncc2)cc1
Show InChI InChI=1S/C18H14ClN3OS/c19-14-3-5-15(6-4-14)22-17(23)16-2-1-9-21-18(16)24-12-13-7-10-20-11-8-13/h1-11H,12H2,(H,22,23)
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Santen Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of KDR by ELISA


Bioorg Med Chem Lett 18: 2939-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.068
BindingDB Entry DOI: 10.7270/Q2K938F8
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219995
PNG
(CHEMBL431743)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@@H](-[#6]-[#6])-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] |c:9|
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n/an/a 28n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50183986
PNG
(CHEMBL207084 | N-(2-aminoethyl)-3-(2-(3,4,5-trimet...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(c4)C(=O)NCCN)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C24H26N6O4/c1-32-19-12-17(13-20(33-2)21(19)34-3)28-24-27-14-16-7-10-30(22(16)29-24)18-6-4-5-15(11-18)23(31)26-9-8-25/h4-7,10-14H,8-9,25H2,1-3H3,(H,26,31)(H,27,28,29)
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n/an/a 29n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50096338
PNG
(CHEMBL3577127)
Show SMILES CCC1(C=CC(=O)C(=C1)C#N)C#C |c:3,7|
Show InChI InChI=1S/C24H21N3O3/c1-16-8-4-5-10-20(16)27-23(12-11-17-9-6-7-13-25-17)26-19-15-22(30-3)21(29-2)14-18(19)24(27)28/h4-15H,1-3H3/b12-11+
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Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay


J Med Chem 58: 4738-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00393
BindingDB Entry DOI: 10.7270/Q2V126J4
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50220001
PNG
(CHEMBL301211)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8]-[#6]-[#6]-[#6])-[#6@H](-[#8])-[#6]-[#8] |c:9|
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n/an/a 31n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50209304
PNG
((S)-N-((S)-1-((S)-1-amino-1-oxohexan-2-ylamino)-1-...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C29H39N5O5/c1-2-3-10-23(26(31)36)32-27(37)24(18-19-8-5-4-6-9-19)33-28(38)25-11-7-16-34(25)29(39)22(30)17-20-12-14-21(35)15-13-20/h4-6,8-9,12-15,22-25,35H,2-3,7,10-11,16-18,30H2,1H3,(H2,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
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n/an/a 33.9n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane


Bioorg Med Chem 15: 3883-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.009
BindingDB Entry DOI: 10.7270/Q2QZ2BS0
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50183989
PNG
(3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCC(O)=O)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C24H24N4O5/c1-31-19-12-17(13-20(32-2)22(19)33-3)26-24-25-14-16-9-10-28(23(16)27-24)18-6-4-5-15(11-18)7-8-21(29)30/h4-6,9-14H,7-8H2,1-3H3,(H,29,30)(H,25,26,27)
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n/an/a 35n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50220005
PNG
(CHEMBL299239)
Show SMILES [#8]-[#6](=O)C(F)(F)F.[H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@@H](-[#6]-[#6])-[#8]-[#6]-[#6] |c:9|
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n/an/a 35n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184028
PNG
(2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CC(O)=O)c4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C23H22N4O5/c1-30-18-11-16(12-19(31-2)21(18)32-3)25-23-24-13-15-7-8-27(22(15)26-23)17-6-4-5-14(9-17)10-20(28)29/h4-9,11-13H,10H2,1-3H3,(H,28,29)(H,24,25,26)
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n/an/a 37n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219998
PNG
(CHEMBL291455)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](OCC1CCCCC1)[C@H](O)CO |c:9|
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n/an/a 37n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1925-8 (2002)


BindingDB Entry DOI: 10.7270/Q2RB76SB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50219981
PNG
(CHEMBL298834)
Show SMILES OC(=O)C(F)(F)F.[H][C@@](N)([C@H](O)CO)[C@]1([H])OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |c:16|
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n/an/a 37n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1921-4 (2002)


BindingDB Entry DOI: 10.7270/Q2W37ZHP
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4851
PNG
((4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-1-...)
Show SMILES Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
Show InChI InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
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n/an/a 37n/an/an/an/an/an/a



Santen Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of KDR by ELISA


Bioorg Med Chem Lett 18: 2939-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.068
BindingDB Entry DOI: 10.7270/Q2K938F8
More data for this
Ligand-Target Pair
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