BindingDB logo
myBDB logout

PubMed code 28219011

Compile data set for download or QSAR
Found 59 hits of Enzyme Inhibition Constant Data   
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
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
19n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
35n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
87n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
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

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

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)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236901
PNG
(CHEMBL4061563)
Show SMILES COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
310n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

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

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(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

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)

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

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236910
PNG
(CHEMBL4083412)
Show SMILES C\C(=N/O)c1cc2cc(Br)ccc2oc1=O
Show InChI InChI=1S/C11H8BrNO3/c1-6(13-15)9-5-7-4-8(12)2-3-10(7)16-11(9)14/h2-5,15H,1H3/b13-6+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
2.40E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(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

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
5.60E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Mixed-type non-competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase act...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
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

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

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)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236909
PNG
(CHEMBL4090473)
Show SMILES Cc1oc2cc3oc(=O)c4CCCCc4c3cc2c1C
Show InChI InChI=1S/C17H16O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h7-8H,3-6H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 65n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236909
PNG
(CHEMBL4090473)
Show SMILES Cc1oc2cc3oc(=O)c4CCCCc4c3cc2c1C
Show InChI InChI=1S/C17H16O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h7-8H,3-6H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 67n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Agonist effect on the Dopamine D4.2 receptor was determined by evaluating effective concentration causing stimulation of mitogenesis


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 67n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236908
PNG
(CHEMBL1562069)
Show SMILES CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
Show InChI InChI=1S/C16H16O3/c1-4-5-11-6-16(17)19-15-8-14-12(7-13(11)15)9(2)10(3)18-14/h6-8H,4-5H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 69n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236908
PNG
(CHEMBL1562069)
Show SMILES CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
Show InChI InChI=1S/C16H16O3/c1-4-5-11-6-16(17)19-15-8-14-12(7-13(11)15)9(2)10(3)18-14/h6-8H,4-5H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 86n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236909
PNG
(CHEMBL4090473)
Show SMILES Cc1oc2cc3oc(=O)c4CCCCc4c3cc2c1C
Show InChI InChI=1S/C17H16O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h7-8H,3-6H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 95n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 110n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
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

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 130n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 130n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50236909
PNG
(CHEMBL4090473)
Show SMILES Cc1oc2cc3oc(=O)c4CCCCc4c3cc2c1C
Show InChI InChI=1S/C17H16O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h7-8H,3-6H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 130n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236907
PNG
(CHEMBL4078971)
Show SMILES Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1C
Show InChI InChI=1S/C17H12O3/c1-9-10(2)19-15-8-16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h3-8H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 150n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236903
PNG
(CHEMBL4081886)
Show SMILES Cc1coc2c1c(C)cc1oc(=O)c(C)c(C)c21
Show InChI InChI=1S/C15H14O3/c1-7-5-11-13(9(3)10(4)15(16)18-11)14-12(7)8(2)6-17-14/h5-6H,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 150n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 160n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 170n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 170n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 190n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 220n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 270n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 300n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 310n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 330n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50236896
PNG
(CHEMBL4064364)
Show SMILES CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
Show InChI InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 340n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236896
PNG
(CHEMBL4064364)
Show SMILES CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
Show InChI InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 340n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Agonist effect on the Dopamine D4.2 receptor was determined by evaluating effective concentration causing stimulation of mitogenesis


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236908
PNG
(CHEMBL1562069)
Show SMILES CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
Show InChI InChI=1S/C16H16O3/c1-4-5-11-6-16(17)19-15-8-14-12(7-13(11)15)9(2)10(3)18-14/h6-8H,4-5H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 360n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 360n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 400n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236902
PNG
(CHEMBL4079452)
Show SMILES Cc1cc(=O)oc2cc3OC(=O)CCc3cc12
Show InChI InChI=1S/C13H10O4/c1-7-4-13(15)17-11-6-10-8(5-9(7)11)2-3-12(14)16-10/h4-6H,2-3H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 470n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236896
PNG
(CHEMBL4064364)
Show SMILES CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
Show InChI InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 760n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells; high binding affinity


J Med Chem 60: 2439-2455 (2017)

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

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 760n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236896
PNG
(CHEMBL4064364)
Show SMILES CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
Show InChI InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 880n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236896
PNG
(CHEMBL4064364)
Show SMILES CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
Show InChI InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236901
PNG
(CHEMBL4061563)
Show SMILES COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(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

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(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
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50236906
PNG
(CHEMBL4072973)
Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50236910
PNG
(CHEMBL4083412)
Show SMILES C\C(=N/O)c1cc2cc(Br)ccc2oc1=O
Show InChI InChI=1S/C11H8BrNO3/c1-6(13-15)9-5-7-4-8(12)2-3-10(7)16-11(9)14/h2-5,15H,1H3/b13-6+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 4.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H ...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 5.10E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1)


(Homo sapiens (Human))
BDBM50236902
PNG
(CHEMBL4079452)
Show SMILES Cc1cc(=O)oc2cc3OC(=O)CCc3cc12
Show InChI InChI=1S/C13H10O4/c1-7-4-13(15)17-11-6-10-8(5-9(7)11)2-3-12(14)16-10/h4-6H,2-3H2,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 5.40E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236906
PNG
(CHEMBL4072973)
Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(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

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Homo sapiens (Human))
BDBM50236906
PNG
(CHEMBL4072973)
Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial


(Homo sapiens (Human))
BDBM50236906
PNG
(CHEMBL4072973)
Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%