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13 similar compounds to monomer 50076553

Compile data set for download or QSAR
Wt: 361.4
BDBM44651
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Wt: 383.4
BDBM44562
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Wt: 355.4
BDBM47397
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Wt: 411.4
BDBM56986
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Wt: 337.3
BDBM56246
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Wt: 406.4
BDBM64911
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Wt: 375.5
BDBM67759
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Wt: 420.5
BDBM89761
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Wt: 369.4
BDBM89234
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Wt: 390.4
BDBM50076550
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Wt: 383.4
BDBM50076552
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Wt: 361.4
BDBM50076551
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Wt: 376.4
BDBM50076554
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 44651,44562,47397,56986,56246,64911,67759,89761,89234,50076550,50076552,50076551,50076554   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076550
PNG
(CHEMBL3416554)
Show SMILES CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
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96n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Non-competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 8...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM47397
PNG
(1,3-dimethyl-8-[[methyl-(phenylmethyl)amino]methyl...)
Show SMILES CCCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H25N5O2/c1-5-11-24-15(13-21(2)12-14-9-7-6-8-10-14)20-17-16(24)18(25)23(4)19(26)22(17)3/h6-10H,5,11-13H2,1-4H3
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n/an/a 8.17E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


Article DOI: 10.1021/cb3005353
BindingDB Entry DOI: 10.7270/Q20863Q9
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM56246
PNG
(7-(2-ethoxyethyl)-3-methyl-8-(4-morpholinylmethyl)...)
Show SMILES CCOCCn1c(CN2CCOCC2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C15H23N5O4/c1-3-23-9-6-20-11(10-19-4-7-24-8-5-19)16-13-12(20)14(21)17-15(22)18(13)2/h3-10H2,1-2H3,(H,17,21,22)
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n/an/a 5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GH9GC8
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM56986
PNG
(8-[(2,6-dimethyl-4-morpholinyl)methyl]-3-methyl-7-...)
Show SMILES CC1CN(Cc2nc3n(C)c(=O)[nH]c(=O)c3n2CCCc2ccccc2)CC(C)O1
Show InChI InChI=1/C22H29N5O3/c1-15-12-26(13-16(2)30-15)14-18-23-20-19(21(28)24-22(29)25(20)3)27(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14H2,1-3H3,(H,24,28,29)
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n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
heat shock protein 90


(Candida albicans)
BDBM64911
PNG
(4-[(7-butyl-1,3-dimethyl-2,6-dioxo-8-purinyl)methy...)
Show SMILES CCCCn1c(CN2CCN(CC2)C(=O)OCC)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H30N6O4/c1-5-7-8-25-14(13-23-9-11-24(12-10-23)19(28)29-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h5-13H2,1-4H3
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n/an/an/an/a>1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: Reversing Antifungal Drug Resistance Project ID: 2037 Keywords: Candida albicans, drug resistance, Fluconazole, Hsp90, Calcineurin, ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q26M358G
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67759
PNG
(7-hexyl-1,3-dimethyl-8-[(3-methyl-1-piperidinyl)me...)
Show SMILES CCCCCCn1c(CN2CCCC(C)C2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C20H33N5O2/c1-5-6-7-8-12-25-16(14-24-11-9-10-15(2)13-24)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


Article DOI: 10.1021/bi400740x
BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens (Human))
BDBM67759
PNG
(7-hexyl-1,3-dimethyl-8-[(3-methyl-1-piperidinyl)me...)
Show SMILES CCCCCCn1c(CN2CCCC(C)C2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C20H33N5O2/c1-5-6-7-8-12-25-16(14-24-11-9-10-15(2)13-24)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67759
PNG
(7-hexyl-1,3-dimethyl-8-[(3-methyl-1-piperidinyl)me...)
Show SMILES CCCCCCn1c(CN2CCCC(C)C2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C20H33N5O2/c1-5-6-7-8-12-25-16(14-24-11-9-10-15(2)13-24)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM89234
PNG
(7-butyl-1,3-dimethyl-8-[[methyl-(phenylmethyl)amin...)
Show SMILES CCCCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C20H27N5O2/c1-5-6-12-25-16(14-22(2)13-15-10-8-7-9-11-15)21-18-17(25)19(26)24(4)20(27)23(18)3/h7-11H,5-6,12-14H2,1-4H3
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n/an/a 6.85E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2862F26
More data for this
Ligand-Target Pair
corticotropin releasing factor-binding protein


(Homo sapiens (Human))
BDBM89761
PNG
(4-[(7-isoamyl-2,6-diketo-1,3-dimethyl-purin-8-yl)m...)
Show SMILES CCOC(=O)N1CCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CCC(C)C)CC1
Show InChI InChI=1S/C20H32N6O4/c1-6-30-20(29)25-11-9-24(10-12-25)13-15-21-17-16(26(15)8-7-14(2)3)18(27)23(5)19(28)22(17)4/h14H,6-13H2,1-5H3
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n/an/an/an/a>5.30E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2VX0F3D
More data for this
Ligand-Target Pair
Protein Wnt-3a


(Mus musculus)
BDBM89234
PNG
(7-butyl-1,3-dimethyl-8-[[methyl-(phenylmethyl)amin...)
Show SMILES CCCCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C20H27N5O2/c1-5-6-12-25-16(14-22(2)13-15-10-8-7-9-11-15)21-18-17(25)19(26)24(4)20(27)23(18)3/h7-11H,5-6,12-14H2,1-4H3
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n/an/a 4.51E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q25B012X
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076550
PNG
(CHEMBL3416554)
Show SMILES CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
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n/an/a 210n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076551
PNG
(CHEMBL3416555)
Show SMILES CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H31N5O2/c1-13(2)6-11-24-15(12-23-9-7-14(3)8-10-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3
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n/an/a 920n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076552
PNG
(CHEMBL1311611)
Show SMILES CC(C)CCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076554
PNG
(CHEMBL3416556)
Show SMILES CCN1CCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CCC(C)C)CC1
Show InChI InChI=1S/C19H32N6O2/c1-6-23-9-11-24(12-10-23)13-15-20-17-16(25(15)8-7-14(2)3)18(26)22(5)19(27)21(17)4/h14H,6-13H2,1-5H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50076552
PNG
(CHEMBL1311611)
Show SMILES CC(C)CCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50076551
PNG
(CHEMBL3416555)
Show SMILES CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H31N5O2/c1-13(2)6-11-24-15(12-23-9-7-14(3)8-10-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3
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Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A3 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50076551
PNG
(CHEMBL3416555)
Show SMILES CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H31N5O2/c1-13(2)6-11-24-15(12-23-9-7-14(3)8-10-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3
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Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis s...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50076552
PNG
(CHEMBL1311611)
Show SMILES CC(C)CCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3
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Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis s...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50076551
PNG
(CHEMBL3416555)
Show SMILES CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H31N5O2/c1-13(2)6-11-24-15(12-23-9-7-14(3)8-10-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1B1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50076552
PNG
(CHEMBL1311611)
Show SMILES CC(C)CCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1B1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM44562
PNG
(1,3-Dimethyl-8-morpholin-4-ylmethyl-7-phenethyl-3,...)
Show SMILES Cn1c2nc(CN3CCOCC3)n(CCc3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H25N5O3/c1-22-18-17(19(26)23(2)20(22)27)25(9-8-15-6-4-3-5-7-15)16(21-18)14-24-10-12-28-13-11-24/h3-7H,8-14H2,1-2H3
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n/an/an/an/a 1.68E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM44651
PNG
(1,3-dimethyl-8-[(2-methyl-1-piperidinyl)methyl]-7-...)
Show SMILES CCCCCn1c(CN2CCCCC2C)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H31N5O2/c1-5-6-8-12-24-15(13-23-11-9-7-10-14(23)2)20-17-16(24)18(25)22(4)19(26)21(17)3/h14H,5-13H2,1-4H3
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n/an/an/an/a 883n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair