Activity cliffs with dual-atom replacements and single-atom analogs
Activity cliffs with dual-atom replacements and single-atom analogs
From the ChEMBL database, 852 activity cliffs (ACs) with dual-atom replacements were extracted which were formed by compounds with high-confidence activity data. Each AC captured an at least 10-fold difference in compound potency. For a subset of these ACs, analogs with corresponding single-atom replacements were identified. The dual-atom ACs and available single-atom replacement analogs were provided (SMILES representation and ChEMBL compound ID). For each AC compound and analog, targets from ChEMBL are reported (with UniProt ID). The target shared by all associated compounds represents the primary AC target
- University of Bonn Germany
activity cliffs, potency effects, atom modifications, structure-activity relationships, Analog pairs, X-ray structures
activity cliffs, potency effects, atom modifications, structure-activity relationships, Analog pairs, X-ray structures
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