BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 381 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1 (ALDH1A1)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50236904
PNG
(CHEMBL1335126)
Show SMILES Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
Show InChI InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
170n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) using propionaldehyde as substrate in prese...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076741
PNG
(CHEMBL3416562)
Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
230n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM aceta...


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))
BDBM50076740
PNG
(CHEMBL1382328)
Show SMILES Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
240n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 u...


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))
BDBM50459608
PNG
(CHEBI:90441 | CHEMBL3276621)
Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
285n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1


J Med Chem 61: 8754-8773 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
290n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Noncompetitive/mixed type inhibition of human ALDH1A1 by Lineweaver-Burk plot analysis in presence of NAD+


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50459601
PNG
(CHEMBL4217738)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
Show InChI InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
380n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant ALDH1A1 assessed as reduction of NAD(P)H formation using varying levels of NAD+


J Med Chem 61: 8754-8773 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
720n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Uncompetitive partial inhibition of recombinant human ALDH1A1 using 200 uM propionaldehyde as substrate by Lineweaver-Burk plot analysis in presence ...


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))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
800n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Non-competitive partial inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to ...


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))
BDBM50078833
PNG
(4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...)
Show SMILES CCN(CC)c1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
870n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
900n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH1A1 using propionaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)


Article DOI: 10.1021/jm401377v
BindingDB Entry DOI: 10.7270/Q21V5GF2
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50078833
PNG
(4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...)
Show SMILES CCN(CC)c1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50303403
PNG
(2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetonitrile ...)
Show SMILES Cc1cc(=O)oc2cc(OCC#N)ccc12
Show InChI InChI=1S/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.90E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50272239
PNG
(4-amino-4-methyl-pent-2-ynthioic acid S-methyl est...)
Show SMILES CSC(=O)C#CC(C)(C)N
Show InChI InChI=1S/C7H11NOS/c1-7(2,8)5-4-6(9)10-3/h8H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.80E+5n/an/an/an/an/an/an/an/a



Claude Bernard University Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ALDH1 (unknown origin)


Eur J Med Chem 43: 906-16 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.004
BindingDB Entry DOI: 10.7270/Q2D79B60
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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 (ALDH1A1)


(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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456328
PNG
(CHEMBL4210671)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C=O)c1ccccc1
Show InChI InChI=1S/C27H29FN4O4S/c1-37(35,36)32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-19H,9-16H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 10n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456261
PNG
(CHEMBL4207953)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccsc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C25H27N5O3S2/c1-35(32,33)30-14-12-29(13-15-30)24(31)20-17-27-21-7-16-34-23(21)22(20)28-10-8-25(18-26,9-11-28)19-5-3-2-4-6-19/h2-7,16-17H,8-15H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456256
PNG
(CHEMBL4205368)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccc(F)cc1
Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-14-12-33(13-15-34)26(35)23-17-31-24-7-6-21(29)16-22(24)25(23)32-10-8-27(18-30,9-11-32)19-2-4-20(28)5-3-19/h2-7,16-17H,8-15H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456258
PNG
(CHEMBL4205805)
Show SMILES CC(=O)C1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C28H31FN4O4S/c1-20(34)28(21-6-4-3-5-7-21)10-12-31(13-11-28)26-23-18-22(29)8-9-25(23)30-19-24(26)27(35)32-14-16-33(17-15-32)38(2,36)37/h3-9,18-19H,10-17H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456250
PNG
(CHEMBL4215957)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2c(F)cc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-13-11-33(12-14-34)26(35)22-17-31-24-21(15-20(28)16-23(24)29)25(22)32-9-7-27(18-30,8-10-32)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456262
PNG
(CHEMBL4207423)
Show SMILES CC(C)(C)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H28FN3O3S/c1-25(2,3)18-7-5-17(6-8-18)23-20-15-19(26)9-10-22(20)27-16-21(23)24(30)28-11-13-29(14-12-28)33(4,31)32/h5-10,15-16H,11-14H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456259
PNG
(CHEMBL4216229)
Show SMILES CCC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N
Show InChI InChI=1S/C23H28FN5O3S/c1-3-23(16-25)6-8-27(9-7-23)21-18-14-17(24)4-5-20(18)26-15-19(21)22(30)28-10-12-29(13-11-28)33(2,31)32/h4-5,14-15H,3,6-13H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456326
PNG
(CHEMBL4205051)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-13-11-33(12-14-34)26(35)21-17-31-24-16-23(29)22(28)15-20(24)25(21)32-9-7-27(18-30,8-10-32)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456251
PNG
(CHEMBL4213304)
Show SMILES COc1ccc2ncc(C(=O)N3CCN(CC3)S(C)(=O)=O)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1
Show InChI InChI=1S/C28H31N5O4S/c1-37-22-8-9-25-23(18-22)26(31-12-10-28(20-29,11-13-31)21-6-4-3-5-7-21)24(19-30-25)27(34)32-14-16-33(17-15-32)38(2,35)36/h3-9,18-19H,10-17H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456252
PNG
(CHEMBL4210811)
Show SMILES O=C(C1CC1)N1CCN(CC1)C(=O)c1cnc2ccsc2c1N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C28H29N5O2S/c29-19-28(21-4-2-1-3-5-21)9-11-31(12-10-28)24-22(18-30-23-8-17-36-25(23)24)27(35)33-15-13-32(14-16-33)26(34)20-6-7-20/h1-5,8,17-18,20H,6-7,9-16H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456225
PNG
(CHEMBL4202477)
Show SMILES CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C26H30FN3O2/c1-26(2)9-7-17(8-10-26)23-20-15-19(27)5-6-22(20)28-16-21(23)25(32)30-13-11-29(12-14-30)24(31)18-3-4-18/h5-7,15-16,18H,3-4,8-14H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/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 (ALDH1A1)


(Homo sapiens (Human))
BDBM50456239
PNG
(CHEMBL4204489)
Show SMILES Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC4CC4)(CC3)C#N)c2c1
Show InChI InChI=1S/C28H32FN5O2/c29-21-5-6-24-22(15-21)25(32-9-7-28(18-30,8-10-32)16-19-1-2-19)23(17-31-24)27(36)34-13-11-33(12-14-34)26(35)20-3-4-20/h5-6,15,17,19-20H,1-4,7-14,16H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/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
Displayed 1 to 50 (of 381 total )  |  Next  |  Last  >>
Jump to: