3R4O

optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4- fluoro-1h-pyrazol-1-yl)ethoxy]-6-methylphenyl}-n-(2,2- difluoropropyl)-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 101
  • Norm. En. per Res.: -4.0833
• Hub Node: A(1)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-89.6015	-28.4543	-294.355	-412.4108	101	26	9	11524	4	43	42

Interface residues

• A-B: ARG182A, ARG182B, ARG201A, ARG201B, ASN79A, ASN79B, ASN83A, ASN83B, ASP175A, ASP175B, ASP71A, ASP71B, ASP93A, ASP93B, GLN159A, GLN85A, GLN85B, GLU158A, GLU178A, GLU178B, GLU200A, GLU200B, GLU205A, GLU205B, GLU223A, GLU223B, GLU225A, GLU225B, GLU75A, GLU75B, GLY177A, GLY177B, GLY181A, GLY181B, GLY73A, GLY73B, HIS77A, HIS77B, ILE151A, ILE203A, ILE203B, ILE206A, ILE206B, ILE218A, ILE218B, ILE49A, ILE49B, ILE78A, ILE78B, ILE81A, ILE81B, LEU220A, LEU220B, LEU226A, LEU226B, LEU45A, LEU45B, LEU70A, LEU70B, LEU76B, LEU80A, LEU80B, LYS185A, LYS204A, LYS204B, LYS208A, LYS208B, LYS224A, LYS224B, LYS74A, LYS74B, MET180A, MET180B, PHE221A, PHE221B, PRO179A, PRO179B, PRO217A, PRO217B, PRO82A, PRO82B, SER211A, SER211B, SER72A, SER72B, THR174A, THR176A, THR176B, THR219A, THR219B, THR90A, THR90B, THR94A, THR94B, TYR216B, VAL207A, VAL207B, VAL222A, VAL222B, VAL92A, VAL92B