Submission Details

Design Rationale:

Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking.

Other Notes:

Molecules ranked by affinity in docking (descending): -7.8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6.7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5.9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5.8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5.7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5.6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5.4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5.3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5.1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4.9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4.6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O

Inspired By:

AAR-POS-d2a4d1df-8

AAR-POS-d2a4d1df-17

AAR-POS-d2a4d1df-16

ALE-HEI-f28a35b5-9

MAK-UNK-6435e6c2-8

AAR-POS-d2a4d1df-11

AAR-POS-d2a4d1df-20