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BDBM18755 1,2-naphthalein derivative, 1::3,3-bis(4-hydroxyphenyl)-4-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7,10,12-pentaen-5-one

SMILES: Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1

InChI Key: InChIKey=QXMVPKDATXGFFJ-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 = 18755   
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)
BDBM18755
PNG
(1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
400n/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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18755
PNG
(1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.40E+3 -7.18n/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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18755
PNG
(1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+4 -6.65n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18755
PNG
(1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+5n/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)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18755
PNG
(1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

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)

More data for this
Ligand-Target Pair