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BDBM18757 1,2-naphthalein derivative, 3::3,3-bis(4-hydroxy-3-iodophenyl)-4-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7,10,12-pentaen-5-one

SMILES: Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1

InChI Key: InChIKey=AQPFSNJHTLOSID-UHFFFAOYSA-N

Data: 5 KI

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 = 18757   
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
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.50E+3 -7.81n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.00E+3 -7.64n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.90E+3n/an/an/an/an/an/an/an/a



UNIMORE



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
4.50E+3n/an/an/an/an/an/an/an/a



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>2.45E+5n/an/an/an/an/an/an/an/a



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair