R group and linker replacements inferred from ChEMBL data
收藏NIAID Data Ecosystem2026-05-02 收录
数据链接：
官方服务：
资源简介：
The full dataset behind the ReplaceR webapp (https://baoilleach.github.io/replacer/).
应用场景：
创建时间：
2025-01-29
相关数据集
Structure-Guided Optimization and Preclinical Evaluation of 6‑O‑Benzylguanine-Based Pin1 Inhibitor for Hepatocellular Carcinoma Treatment
Hepatocellular carcinoma (HCC) is a major cause of cancer-related deaths globally, and the need for effective systemic therapies for HCC is urgent. Our previous work reveals that Pin1 is a potential a
Figshare2025-01-27 更新50
Fungal Biotransformation of Tetracycline Antibiotics
The commercial antibiotics tetracycline (3), minocycline (4), chlortetracycline (5), oxytetracycline (6), and doxycycline (7) were biotransformed by a marine-derived fungus Paecilomyces sp. to yield s
NIAID Data Ecosystem30
A PRT-1 derivative with improved potency and specificity.
(A) Structure of PRT1-20. A longer alkoxy side chain distinguishes this compound from PRT-1 (red highlight). (B) Mean ± S.E.M. inhibitor K0.5 values in PhTMA+ + 200 μM furosemide (red bars) and sorbit
NIAID Data Ecosystem20
Lead Optimization and Avoidance of Reactive Metabolite Leading to PCO371, a Potent, Selective, and Orally Available Human Parathyroid Hormone Receptor 1 (hPTHR1) Agonist
We have previously shown that the oral administration of the small molecule hPTHR1 agonist PCO371 and its lead compound, 1 (CH5447240) results in PTH-like calcemic and hypophostemic activity in thyrop
NIAID Data Ecosystem40
HDAC7 Inhibition by Phenacetyl and Phenylbenzoyl Hydroxamates
The zinc-containing histone deacetylase enzyme HDAC7 is emerging as an important regulator of immunometabolism and cancer. Here, we exploit a cavity in HDAC7, filled by Tyr303 in HDAC1, to derive new
NIAID Data Ecosystem30
