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BDBM18758 1,2-naphthalein derivative, 4::3,3-bis(3-bromo-4-hydroxyphenyl)-4-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7,10,12-pentaen-5-one::Phenolnaphthalein derivative, 4
SMILES: Oc1ccc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(Br)c1
InChI Key: InChIKey=XNHOEVIBLJHYQS-UHFFFAOYSA-N
Data: 10 KI
| Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Thymidylate Synthase (TS) (Escherichia coli) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet  | PC cid PC sid UniChem Similars | Article PubMed | 900 | -8.10 | n/a | n/a | n/a | n/a | n/a | 7.4 | 20 |
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) (Escherichia coli) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 900 | -8.10 | n/a | n/a | n/a | n/a | n/a | 7.0 | 20 |
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 ... | Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Thymidylate Synthase (TS) (Cryptococcus neoformans) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 (TS) (Lactobacillus casei) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 6.60E+3 | -6.94 | n/a | n/a | n/a | n/a | n/a | 7.4 | 20 |
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) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 6.60E+3 | -6.94 | n/a | n/a | n/a | n/a | n/a | 7.0 | 20 |
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 ... | Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Dihydrofolate reductase (Homo sapiens (Human)) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) (Leishmania major) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 6.30E+4 | -5.63 | n/a | n/a | n/a | n/a | n/a | 7.0 | 20 |
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 ... | Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Thymidylate synthase (Homo sapiens (Human)) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | >1.32E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | >1.32E+5 | >-5.20 | n/a | n/a | n/a | n/a | n/a | 7.0 | 20 |
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 ... | Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Thymidylate Synthase (TS) (Pneumocystis carinii) | BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | >1.32E+5 | >-5.20 | n/a | n/a | n/a | n/a | n/a | 7.0 | 20 |
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 ... | Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
