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BDBM582097

E3L028882

Internal ID: BDB028882

Activity data available Local docking-ready structure

Dock with P41182

Structure

/e3_file/ligand_db/generated/BDB028882/BDB028882.sdf

Basic Properties

Compound ID

E3L028882

Internal ID

BDB028882

Molecular formula

C25H23Cl2N7O5

Molecular weight

572.409000

Exact mass

571.113772

XLogP

2.3836

TPSA

157.6000

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

39 / 5

Activity summary

Kd unknown 10.00000000 nM
5 activity record(s) imported

InChIKey

LYPIBXVPZCTMSW-UHFFFAOYSA-N

SMILES

Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O

Aliases

BDBM582097 (preferred) 3-Chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582097 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P41182	BCL6;BCL5;LAZ3;ZBTB27;ZNF51 B-cell lymphoma 6 protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM582097	medium ; target=B-cell lymphoma 6 protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM582097	Open	-	10.7270/Q2M049MH; 10.7270/Q22B92WK PMID: 36793435
PubChem	CID155222401	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028882/BDB028882.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028882/BDB028882.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028882/BDB028882.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028882/BDB028882.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028882/BDB028882.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM582097	Kd	26 nM	High	DOI: 10.7270/Q22B92WK	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM582097	Kd	10 nM	Very high	DOI: 10.7270/Q22B92WK	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM582097	Kd	16 nM	High	DOI: 10.7270/Q22B92WK	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM582097	Kd	10 nM	Very high	DOI: 10.7270/Q2M049MH PMID: 36793435	1
B-cell lymphoma 6 protein P41182 E3 ligase component	BindingDB:BDBM582097	Kd	13 nM	High	DOI: 10.7270/Q2M049MH PMID: 36793435	1