BY13

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Ligands
BY13

GtoPdb Ligand ID: 13933

Compound class: Synthetic organic

Comment: BY13 is designed to degrade the oncogene nuclear receptor coactivator 3 protein (NCOA3; also known as steroid receptor coactivator 3 or SRC3) [1]. It is a PROTAC class degrader, that binds the protein and recruits it to the cereblon E3 ubiquitin proteasome system for degradation. BY13 effectively blocks signalling downstream of the estrogen receptor (ER).

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	13
Hydrogen bond donors	2
Rotatable bonds	7
Topological polar surface area	142.38
Molecular weight	645.71
XLogP	1.87
No. Lipinski's rules broken	2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	C/C(=N\NC1=NC2=C(C=CC=C2)N1C3CN(C3)C4CCN(CC4)C5=C6C(=CC=C5)C(=O)N(C7CCC(=O)NC7=O)C6=O)/C8=NC=CC=C8
Isomeric SMILES	C/C(/C1=CC=CC=N1)=N\NC2=NC3=CC=CC=C3N2C4CN(C5CCN(C6=CC=CC=7C(N(C8CCC(NC8=O)=O)C(C76)=O)=O)CC5)C4
InChI	InChI=1S/C35H35N9O4/c1-21(25-8-4-5-16-36-25)39-40-35-37-26-9-2-3-10-27(26)43(35)23-19-42(20-23)22-14-17-41(18-15-22)28-11-6-7-24-31(28)34(48)44(33(24)47)29-12-13-30(45)38-32(29)46/h2-11,16,22-23,29H,12-15,17-20H2,1H3,(H,37,40)(H,38,45,46)/b39-21+
InChI Key	AXNQNPVSVCEGTP-LALXJTNGSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)