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Compile Data Set for Download or QSAR

Found 873 hits with Last Name = 'jin' and Initial = 'b'   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50204090
PNG
(CHEMBL3958859)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1cc(-[#8])cc(-[#16]-c2ccccc2-[#6](-[#8])=O)c1-[#8]
Show InChI InChI=1S/C33H42O4S/c1-23(2)11-8-12-24(3)13-9-14-25(4)15-10-16-26(5)19-20-27-21-28(34)22-31(32(27)35)38-30-18-7-6-17-29(30)33(36)37/h6-7,11,13,15,17-19,21-22,34-35H,8-10,12,14,16,20H2,1-5H3,(H,36,37)/b24-13+,25-15+,26-19+
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 0.000590n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis

Eur J Med Chem 122: 326-338 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.036
BindingDB Entry DOI: 10.7270/Q2QJ7K8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50204086
PNG
(Avarol-3''-Thiosalicylate | CHEMBL238756)
Show SMILES [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)cc(Sc2ccccc2C(O)=O)c1O |r,t:4|
Show InChI InChI=1S/C28H34O4S/c1-17-8-7-11-24-27(17,3)13-12-18(2)28(24,4)16-19-14-20(29)15-23(25(19)30)33-22-10-6-5-9-21(22)26(31)32/h5-6,8-10,14-15,18,24,29-30H,7,11-13,16H2,1-4H3,(H,31,32)/t18-,24+,27+,28+/m0/s1
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 0.0585n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis

Eur J Med Chem 122: 326-338 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.036
BindingDB Entry DOI: 10.7270/Q2QJ7K8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50204087
PNG
(CHEMBL3920392)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(-[#8])cc(-[#16]-c2ccccc2-[#6](-[#8])=O)c1-[#8]
Show InChI InChI=1S/C18H18O4S/c1-11(2)7-8-12-9-13(19)10-16(17(12)20)23-15-6-4-3-5-14(15)18(21)22/h3-7,9-10,19-20H,8H2,1-2H3,(H,21,22)
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 0.221n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis

Eur J Med Chem 122: 326-338 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.036
BindingDB Entry DOI: 10.7270/Q2QJ7K8X
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456223
PNG
(CHEMBL4206892)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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 5.5n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by subs...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456222
PNG
(CHEMBL4206272)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
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 7.20n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by subs...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456222
PNG
(CHEMBL4206272)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
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 23n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by subs...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456223
PNG
(CHEMBL4206892)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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 26n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by subs...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM50606398
PNG
(ML-246 | Metarrestin | Ml-246)
Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)|
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 244n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00204
BindingDB Entry DOI: 10.7270/Q2FN1B9R
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50606398
PNG
(ML-246 | Metarrestin | Ml-246)
Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)|
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 1.22E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00204
BindingDB Entry DOI: 10.7270/Q2FN1B9R
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))		BDBM50606398
PNG
(ML-246 | Metarrestin | Ml-246)
Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)|
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 3.26E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00204
BindingDB Entry DOI: 10.7270/Q2FN1B9R
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50606398
PNG
(ML-246 | Metarrestin | Ml-246)
Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)|
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 3.41E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00204
BindingDB Entry DOI: 10.7270/Q2FN1B9R
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM50606398
PNG
(ML-246 | Metarrestin | Ml-246)
Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)|
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 3.56E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00204
BindingDB Entry DOI: 10.7270/Q2FN1B9R
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)		BDBM50548231
PNG
(CHEMBL4753599)
Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-[#6]-[#6]-n1[se;v2]c2ccccc2c1=O
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 1.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type N-terminal His6-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21 assessed as inhibition constant using n...

Citation and Details

Article DOI: 10.1016/j.ejmech.2018.06.007
BindingDB Entry DOI: 10.7270/Q2SB49CC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |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 0.770n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)

J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 1.20n/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins followed by substrate addition by Ellman's method

Eur J Med Chem 122: 326-338 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.036
BindingDB Entry DOI: 10.7270/Q2QJ7K8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |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 2.48n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/PR/8/34 (H1N1) virus starin; (n=5)

J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337934
PNG
((R)-3-(2,3-dihydroxypropoxy)-6-fluoro-5-(2-fluoro-...)
Show SMILES Cn1c2ncn(OC[C@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)c(F)c1=O |r|
Show InChI InChI=1S/C17H15F2IN4O5/c1-23-15-12(16(27)24(7-21-15)29-6-9(26)5-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337929
PNG
((S)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4...)
Show SMILES Cn1c2ncn(C[C@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)c(F)c1=O |r|
Show InChI InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337926
PNG
((R)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4...)
Show SMILES Cn1c2ncn(C[C@@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)c(F)c1=O |r|
Show InChI InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |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 3.25n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Chicken/Vietnam/8/2004(H5N1) virus starin; (n=5)

J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337933
PNG
(3-(1,3-dihydroxypropan-2-yl)-6-fluoro-5-(2-fluoro-...)
Show SMILES Cn1c2ncn(C(CO)CO)c(=O)c2c(Nc2ccc(I)cc2F)c(F)c1=O
Show InChI InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)9(5-25)6-26)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3
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n/an/a 3.30n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM1711
PNG
(CHEMBL1684067 | US8470837, 8)
Show SMILES Cc1c(Nc2ccc(I)cc2F)c2c(ncn(C[C@@H](O)CO)c2=O)n(C)c1=O |r|
Show InChI InChI=1S/C18H18FIN4O4/c1-9-15(22-13-4-3-10(20)5-12(13)19)14-16(23(2)17(9)27)21-8-24(18(14)28)6-11(26)7-25/h3-5,8,11,22,25-26H,6-7H2,1-2H3/t11-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337932
PNG
(5-(2-fluoro-4-iodophenylamino)-3-(2-hydroxyethyl)-...)
Show SMILES Cc1c(Nc2ccc(I)cc2F)c2c(ncn(CCO)c2=O)n(C)c1=O
Show InChI InChI=1S/C17H16FIN4O3/c1-9-14(21-12-4-3-10(19)7-11(12)18)13-15(22(2)16(9)25)20-8-23(5-6-24)17(13)26/h3-4,7-8,21,24H,5-6H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337920
PNG
((R)-3-(2,3-dihydroxypropyl)-5-(2-fluoro-4-iodophen...)
Show SMILES Cn1c2ncn(C[C@@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)cc1=O |r|
Show InChI InChI=1S/C17H16FIN4O4/c1-22-14(26)5-13(21-12-3-2-9(19)4-11(12)18)15-16(22)20-8-23(17(15)27)6-10(25)7-24/h2-5,8,10,21,24-25H,6-7H2,1H3/t10-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337928
PNG
((R)-3-(2,3-dihydroxypropyl)-5-(4-ethynyl-2-fluorop...)
Show SMILES Cn1c2ncn(C[C@@H](O)CO)c(=O)c2c(Nc2ccc(cc2F)C#C)c(F)c1=O |r|
Show InChI InChI=1S/C19H16F2N4O4/c1-3-10-4-5-13(12(20)6-10)23-16-14-17(24(2)19(29)15(16)21)22-9-25(18(14)28)7-11(27)8-26/h1,4-6,9,11,23,26-27H,7-8H2,2H3/t11-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337937
PNG
(5-(2-fluoro-4-iodophenylamino)-3-(3-hydroxypropyl)...)
Show SMILES Cn1c2ncn(CCCO)c(=O)c2c(Nc2ccc(I)cc2F)cc1=O
Show InChI InChI=1S/C17H16FIN4O3/c1-22-14(25)8-13(21-12-4-3-10(19)7-11(12)18)15-16(22)20-9-23(17(15)26)5-2-6-24/h3-4,7-9,21,24H,2,5-6H2,1H3
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n/an/a 4.90n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM1714
PNG
(CHEMBL1684071 | US8470837, 13)
Show SMILES Cc1c(Nc2ccc(I)cc2F)c2c(ncn(C[C@H](O)CO)c2=O)n(C)c1=O |r|
Show InChI InChI=1S/C18H18FIN4O4/c1-9-15(22-13-4-3-10(20)5-12(13)19)14-16(23(2)17(9)27)21-8-24(18(14)28)6-11(26)7-25/h3-5,8,11,22,25-26H,6-7H2,1-2H3/t11-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456309
PNG
(CHEMBL4207222)
Show SMILES COc1ccc2c(-c3ccc(cc3)C3(CC3)C#N)c(cnc2c1)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C26H26N4O4S/c1-34-20-7-8-21-23(15-20)28-16-22(25(31)29-11-13-30(14-12-29)35(2,32)33)24(21)18-3-5-19(6-4-18)26(17-27)9-10-26/h3-8,15-16H,9-14H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50337924
PNG
((R)-6-chloro-3-(2,3-dihydroxypropyl)-5-(2-fluoro-4...)
Show SMILES Cn1c2ncn(C[C@@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)c(Cl)c1=O |r|
Show InChI InChI=1S/C17H15ClFIN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(18)17(23)28)22-11-3-2-8(20)4-10(11)19/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
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n/an/a 5.90n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456228
PNG
(CHEMBL4215704)
Show SMILES CC(C)(C#N)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C28H27FN4O2/c1-28(2,17-30)20-7-5-18(6-8-20)25-22-15-21(29)9-10-24(22)31-16-23(25)27(35)33-13-11-32(12-14-33)26(34)19-3-4-19/h5-10,15-16,19H,3-4,11-14H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456233
PNG
(CHEMBL4211904)
Show SMILES Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(-c3ccc(cc3)C3(CC3)C#N)c2c1
Show InChI InChI=1S/C28H25FN4O2/c29-21-7-8-24-22(15-21)25(18-3-5-20(6-4-18)28(17-30)9-10-28)23(16-31-24)27(35)33-13-11-32(12-14-33)26(34)19-1-2-19/h3-8,15-16,19H,1-2,9-14H2
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n/an/a 6n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456224
PNG
(CHEMBL4207514)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C29H31FN6O2/c1-33(2)28(38)36-16-14-35(15-17-36)27(37)24-19-32-25-9-8-22(30)18-23(25)26(24)34-12-10-29(20-31,11-13-34)21-6-4-3-5-7-21/h3-9,18-19H,10-17H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456249
PNG
(CHEMBL4212671)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C26H26FN5O3S/c1-30(2)36(34,35)32-13-11-31(12-14-32)25(33)22-16-29-23-8-7-20(27)15-21(23)24(22)18-3-5-19(6-4-18)26(17-28)9-10-26/h3-8,15-16H,9-14H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456223
PNG
(CHEMBL4206892)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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n/an/a 6.5n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclitaxel-mediated cytotoxicity by measuring paclitaxel IC50 at 30 uM after...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456235
PNG
(CHEMBL4209722)
Show SMILES COc1ccc2ncc(C(=O)N3CCN(CC3)S(C)(=O)=O)c(-c3ccc(cc3)C3(CC3)C#N)c2c1
Show InChI InChI=1S/C26H26N4O4S/c1-34-20-7-8-23-21(15-20)24(18-3-5-19(6-4-18)26(17-27)9-10-26)22(16-28-23)25(31)29-11-13-30(14-12-29)35(2,32)33/h3-8,15-16H,9-14H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456216
PNG
(CHEMBL4206606)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CCC1)C#N
Show InChI InChI=1S/C26H25FN4O3S/c1-35(33,34)31-13-11-30(12-14-31)25(32)22-16-29-23-8-7-20(27)15-21(23)24(22)18-3-5-19(6-4-18)26(17-28)9-2-10-26/h3-8,15-16H,2,9-14H2,1H3
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n/an/a 7n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456254
PNG
(CHEMBL4202680)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1F
Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-14-12-33(13-15-34)26(35)21-17-31-24-7-6-19(28)16-20(24)25(21)32-10-8-27(18-30,9-11-32)22-4-2-3-5-23(22)29/h2-7,16-17H,8-15H2,1H3
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n/an/a 7n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456223
PNG
(CHEMBL4206892)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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n/an/a 7n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456232
PNG
(CHEMBL4207617)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23ClN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
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n/an/a 7n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456222
PNG
(CHEMBL4206272)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
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n/an/a 7n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50165356
PNG
((2R,4S)-4-carbamimidamido-2-[(1R)-1-({[12-({[(1R)-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6@H](-[#8]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6@H](-[#6](-[#8])-[#6]-[#8])-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)-[#6](-[#8])-[#6]-[#8] |c:7,46|
Show InChI InChI=1S/C38H64N10O16/c1-19(51)45-27-21(47-35(39)40)15-25(33(55)56)61-31(27)29(23(53)17-49)63-37(59)43-13-11-9-7-5-3-4-6-8-10-12-14-44-38(60)64-30(24(54)18-50)32-28(46-20(2)52)22(48-36(41)42)16-26(62-32)34(57)58/h15-16,21-24,27-32,49-50,53-54H,3-14,17-18H2,1-2H3,(H,43,59)(H,44,60)(H,45,51)(H,46,52)(H,55,56)(H,57,58)(H4,39,40,47)(H4,41,42,48)/t21-,22-,23?,24?,27?,28?,29+,30+,31+,32+/m0/s1
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n/an/a 7.86n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)

J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456267
PNG
(CHEMBL4218688)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C27H26FN5O2/c1-31(2)26(35)33-13-11-32(12-14-33)25(34)22-16-30-23-8-7-20(28)15-21(23)24(22)18-3-5-19(6-4-18)27(17-29)9-10-27/h3-8,15-16H,9-14H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456247
PNG
(CHEMBL4213848)
Show SMILES Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1
Show InChI InChI=1S/C30H30FN5O2/c31-23-8-9-26-24(18-23)27(34-12-10-30(20-32,11-13-34)22-4-2-1-3-5-22)25(19-33-26)29(38)36-16-14-35(15-17-36)28(37)21-6-7-21/h1-5,8-9,18-19,21H,6-7,10-17H2
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n/an/a 8n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456265
PNG
(CHEMBL4212891)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H22F2N4O3S/c1-35(33,34)31-10-8-30(9-11-31)24(32)19-14-29-22-13-21(27)20(26)12-18(22)23(19)16-2-4-17(5-3-16)25(15-28)6-7-25/h2-5,12-14H,6-11H2,1H3
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n/an/a 8n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM1710
PNG
(CHEMBL1684064 | US8470837, 5)
Show SMILES Cn1c2ncn(C[C@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)cc1=O |r|
Show InChI InChI=1S/C17H16FIN4O4/c1-22-14(26)5-13(21-12-3-2-9(19)4-11(12)18)15-16(22)20-8-23(17(15)27)6-10(25)7-24/h2-5,8,10,21,24-25H,6-7H2,1H3/t10-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM1716
PNG
(CHEMBL1684072 | US8470837, 17)
Show SMILES Cn1c2ncn(CCO)c(=O)c2c(Nc2ccc(I)cc2F)c(F)c1=O
Show InChI InChI=1S/C16H13F2IN4O3/c1-22-14-11(15(25)23(4-5-24)7-20-14)13(12(18)16(22)26)21-10-3-2-8(19)6-9(10)17/h2-3,6-7,21,24H,4-5H2,1H3
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n/an/a 8.60n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by IMAP assay

Bioorg Med Chem Lett 21: 1315-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.071
BindingDB Entry DOI: 10.7270/Q2833SB8
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456244
PNG
(CHEMBL4213604)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2c(F)cc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N
Show InChI InChI=1S/C25H22F2N4O3S/c1-35(33,34)31-10-8-30(9-11-31)24(32)20-14-29-23-19(12-18(26)13-21(23)27)22(20)16-2-4-17(5-3-16)25(15-28)6-7-25/h2-5,12-14H,6-11H2,1H3
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n/an/a 9n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456312
PNG
(CHEMBL4217115)
Show SMILES CC(C)(C#N)c1ccc(c(F)c1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O |(35.43,.37,;34.1,-.41,;34.1,1.13,;32.77,.34,;31.42,1.11,;34.11,-1.96,;32.77,-2.73,;32.77,-4.28,;34.1,-5.03,;35.44,-4.27,;36.77,-5.04,;35.44,-2.73,;34.11,-6.57,;32.78,-7.34,;32.78,-8.89,;34.11,-9.66,;35.44,-8.88,;36.78,-9.65,;38.11,-8.87,;38.11,-7.32,;39.43,-6.54,;36.77,-6.56,;35.44,-7.34,;31.45,-6.57,;31.45,-5.03,;30.11,-7.34,;28.77,-6.56,;27.45,-7.32,;27.44,-8.86,;28.77,-9.64,;30.11,-8.87,;26.1,-9.63,;24.76,-8.85,;26.86,-10.96,;25.33,-10.95,)|
Show InChI InChI=1S/C25H24F2N4O3S/c1-25(2,15-28)16-4-6-18(21(27)12-16)23-19-13-17(26)5-7-22(19)29-14-20(23)24(32)30-8-10-31(11-9-30)35(3,33)34/h4-7,12-14H,8-11H2,1-3H3
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n/an/a 9n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456217
PNG
(CHEMBL4214724)
Show SMILES CC(C)(C#N)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H25FN4O3S/c1-25(2,16-27)18-6-4-17(5-7-18)23-20-14-19(26)8-9-22(20)28-15-21(23)24(31)29-10-12-30(13-11-29)34(3,32)33/h4-9,14-15H,10-13H2,1-3H3
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n/an/a 9n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))		BDBM50456223
PNG
(CHEMBL4206892)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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n/an/a 9.20n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclitaxel-mediated cytotoxicity by measuring paclitaxel IC50 at 20 uM after...

J Med Chem 61: 4883-4903 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
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