Structural context — matched pair
EGFR T790M kinase domain · template PDB 3IKA (CC0, self-hosted) · ligand poses modeled — synthetic, not experimental
AFN-001993R1 CN · R2 CN · Ar Furan-3-yl
pIC50 7.86EGFR L858R/T790M · n = 1
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AFN-000233R1 H · R2 CN · Ar Furan-3-yl
pIC50 6.44EGFR L858R/T790M · n = 1
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Interactions — donor···acceptor distance, Å
H-bond criterion: D···A ≤ 3.5 Å, ∠(D-H···A) ≥ 120°, the hydrogen placed where the donor's own bonds leave room for it| Interaction | Type | AFN-001993 | AFN-000233 |
|---|---|---|---|
| Met793 O ··· H-N | H-bond · hinge | 2.8 | 2.8 |
| Met793 N-H ··· N | H-bond · hinge | 3.1 | 3.1 |
| Cys797 Sγ ··· nearest ligand atom | Distance | 5.8 | 5.8 |
Δ pIC50−1.42
Both modeled poses make the same 3 contacts; whatever the substitution does, it does not do it by gaining or losing one.
Poses modeled, not experimental. The protein and the frame are from the crystal structure; where these substituents sit in it is this project's estimate.
Ligand CProtein CNOSHalogenH-bond
Pocket: residues within 10 Å of the crystal ligandPoses: RDKit 2025.09.2, constrained on the shared c1ccccc1Nc1ncccn1Drawn by this project's own renderer — no structure library at runtime