BDBM18763 1,8-naphthalein derivative, 10::4,4-bis(3-chloro-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one::A15::A156::Alpha 156::CHEMBL67116

SMILES c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O

InChI Key InChIKey=HCQHFJBXXMFZHF-UHFFFAOYSA-N

Data  13 KI

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 18763   

TargetThymidylate synthase(Escherichia coli (strain K12))
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  600nM ΔG°:  -8.34kcal/molepH: 7.4 T: 2°CAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2007
Entry Details Article
PubMed
TargetThymidylate synthase(Escherichia coli (strain K12))
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  600nM ΔG°:  -8.34kcal/molepH: 7.0 T: 2°CAssay Description:The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/9/2011
Entry Details Article
PubMed
TargetThymidylate synthase(Lactobacillus casei)
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  700nM ΔG°:  -8.25kcal/molepH: 7.4 T: 2°CAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetThymidylate synthase(Escherichia coli (strain K12))
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  700nM ΔG°:  -8.25kcal/molepH: 7.0 T: 2°CAssay Description:The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/9/2011
Entry Details Article
PubMed
TargetThymidylate synthase(Escherichia coli (strain K12))
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  700nMAssay Description:In vitro inhibition of Lactobacillus casei Thymidylate synthase.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetThymidylate synthase(Lactobacillus casei)
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  700nMAssay Description:Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/23/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetDihydrofolate reductase(Human)
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  5.20E+3nMAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2007
Entry Details Article
PubMed
TargetThymidylate synthase(Pneumocystis carinii)
UniversitÀ

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  1.30E+4nM ΔG°:  -6.55kcal/molepH: 7.0 T: 2°CAssay Description:The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/9/2011
Entry Details Article
PubMed
TargetThymidylate synthase(Human)
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  3.00E+4nMAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2007
Entry Details Article
PubMed
TargetThymidylate synthase(Human)
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  3.00E+4nM ΔG°:  -6.06kcal/molepH: 7.0 T: 2°CAssay Description:The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/9/2011
Entry Details Article
PubMed
TargetThymidylate synthase(Human)
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  3.00E+4nMAssay Description:Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/23/2012
Entry Details Article
PubMed
TargetThymidylate synthase(Cryptococcus neoformans)
Unimore

LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi:  3.50E+4nMAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2007
Entry Details Article
PubMed
LigandPNGBDBM18763(CHEMBL67116 | 4,4-bis(3-chloro-4-hydroxyphenyl)-3-...)
Affinity DataKi: >1.08E+6nM ΔG°: >-3.98kcal/molepH: 7.0 T: 2°CAssay Description:The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/9/2011
Entry Details Article
PubMed