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BDBM18760 1,2-naphthalein derivative, 7::5,5-bis(3-chloro-4-hydroxyphenyl)-4-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7,10,12-pentaen-3-one
SMILES: Oc1ccc(cc1Cl)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(Cl)c1
InChI Key: InChIKey=AXESJKFUKLHVMJ-UHFFFAOYSA-N
Data: 5 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) | BDBM18760 (1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet  | PC cid PC sid UniChem | Article PubMed | 1.20E+3 | -7.94 | 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) | BDBM18760 (1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 3.90E+3 | -7.25 | 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 |  3D Structure (docked) | ||||||||||||
| Thymidylate Synthase (TS) (Cryptococcus neoformans) | BDBM18760 (1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 8.10E+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 (Homo sapiens (Human)) | BDBM18760 (1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 3.40E+4 | 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 | |||||||||||||
| Dihydrofolate reductase (Homo sapiens (Human)) | BDBM18760 (1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 3.50E+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 | |||||||||||||
