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BDBM18762 1,8-naphthalein derivative, 9::4,4-bis(4-hydroxy-3-iodophenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one

SMILES: Oc1ccc(cc1I)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(I)c1

InChI Key: InChIKey=MWSBUJZTUYGHOM-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 18762   
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)


(Cryptococcus neoformans)
BDBM18762
PNG
(1,8-naphthalein derivative, 9 | 4,4-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.60E+4n/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
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18762
PNG
(1,8-naphthalein derivative, 9 | 4,4-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)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
3.10E+4 -6.04n/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
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18762
PNG
(1,8-naphthalein derivative, 9 | 4,4-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)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
9.40E+4n/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
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18762
PNG
(1,8-naphthalein derivative, 9 | 4,4-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)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
>1.32E+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
More data for this
Ligand-Target Pair