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BDBM50236904 CHEMBL1335126

SMILES: Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C

InChI Key: InChIKey=SHGFQSFSJDFZLK-UHFFFAOYSA-N

Data: 2 KI  5 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50236904   
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))
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
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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 (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
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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)


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))
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
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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)


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 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
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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)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
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
CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
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)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
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
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Article
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)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
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
CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
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)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair