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BDBM50459608 CHEBI:90441::CHEMBL3276621

SMILES: ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl

InChI Key: InChIKey=FAOMZVDZARKPFJ-UHFFFAOYSA-N

Data: 3 KI  1 IC50  1 EC50

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 5 hits for monomerid = 50459608   
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
Retinal dehydrogenase 2


(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)
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56n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A2


J Med Chem 61: 8754-8773 (2018)


BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase family 1 member A3


(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)
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261n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A3


J Med Chem 61: 8754-8773 (2018)


BindingDB Entry DOI: 10.7270/Q2V127F6
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)
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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)


BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial


(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)
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n/an/a 229n/an/an/an/an/an/a



University of Oklahoma Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant human mitochondrial ALDH2 using propionaldehyde as substrate preincubated for 20 mins to 1 hr follow...


Bioorg Med Chem 26: 5766-5779 (2018)


BindingDB Entry DOI: 10.7270/Q2FB55M4
More data for this
Ligand-Target Pair
Retinal dehydrogenase 2


(Gallus gallus)
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)
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n/an/an/an/a 44n/an/an/an/a



University of Oklahoma Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibition of RALDH2 in living intact choroid isolated from 4 day recovering chick eyes assessed as inhibition of ATRA synthesis after 24 hrs in pres...


Bioorg Med Chem 26: 5766-5779 (2018)


BindingDB Entry DOI: 10.7270/Q2FB55M4
More data for this
Ligand-Target Pair