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BDBM18772 1,8-naphthalein derivative, 16::4,4-bis(3-bromo-4-hydroxyphenyl)-8-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one::Phenolnaphthalein derivative, 2

SMILES: Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1

InChI Key: InChIKey=CCPFSKKLNOUCRR-UHFFFAOYSA-N

Data: 8 KI

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 18772   
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)


(Lactobacillus casei)
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
800 -8.17n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay 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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
4.10E+3 -7.22n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay 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 ...


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


(Cryptococcus neoformans)
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.10E+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)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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UniChem

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Article
PubMed
1.30E+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)

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


(Pneumocystis carinii)
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
2.80E+4 -6.10n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay 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 ...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem

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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)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

Similars

PubMed
>2.45E+5>-4.84n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay 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 ...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase (TS)


(Leishmania major)
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
>1.08E+6>-3.98n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay 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 ...


Citation and Details
More data for this
Ligand-Target Pair