Table 1.

PDB codes, ligand structures, and pharmacological profile of wild-type (WT) estrogen receptor α complexed with antagonists and partial agonists, for the 3-D Pharmacophore hypotheses generation compounds were classified into “actives” (PDB codes marked with a star) and “inactives” (PDB codes marked with a double star) using a threshold pIC₅₀ value of 7.30.

PDB	Ligand Structure	pIC50	Ref.	PDB	Ligand Structure	pIC50	Ref.
1ERE * PA a H12: CC b		9.24	[13]	1XP9 * SERM H12: OC		8.80	[64]
1ERR * SERM c H12: OC d		9.52	[13]	1XPC * SERM H12: OC		8.70	[64]
1GWQ ** PA H12: CC		5.85	[60]	1XQC ** SERM H12: OC		7.20	[65]
1R5K * SERD e H12: OC		7.40	[59]	1YIM * SERM H12: OC		8.80	[66]
1SJ0 * SERM H12: OC		9.09	[61]	1YIN * SERM H12: OC		8.80	[66]
1X7E ** PA H12: CC		5.90	[62]	2BJ4 * SERM H12: OC		8.60	[67]
1X7R * PA H12: CC		8.01	[63]	2IOG * SERM H12: OC		8.09	[68]
1XP1 * SERM H12: OC		9.30	[64]	2IOK * SERM H12: OC		9.00	[68]
1XP6 * SERM H12: OC		9.30	[64]	3ERD * PA H12: CC		9.48	[69]

^a Partial agonist; ^b H12: closed conformation; ^c SERM—mixed agonist/antagonist; ^d H12: open conformation; ^e SERD—full antagonist.