E3Docker 2.0

PROTAC I-d

E3L063521

Internal ID: BDB063521

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB063521/BDB063521.sdf

Basic Properties

Compound ID

E3L063521

Internal ID

BDB063521

Molecular formula

C49H61N5O7

Molecular weight

832.055000

Exact mass

831.457099

XLogP

7.0058

TPSA

182.6100

HBA / HBD

9 / 3

Rotatable bonds

Heavy atoms / rings

61 / 8

Activity summary

Kd unknown 11870.00000000 nM
1 activity record(s) imported

InChIKey

NOJJELRNFCQZQC-ZGUQAFIRSA-N

SMILES

CC1(C)CC[C@]2(C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Aliases

BDBM50620488 (preferred) PROTAC I-d (source_name) BDBM50620488 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q14145	KEAP1;INRF2;KIAA0132;KLHL19 Kelch-like ECH-associated protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50620488	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50620488	Open	-	10.1021/acs.jmedchem.3c00822 PMID: 37386884
PubChem	CID171378587	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC1(C)CC[C@]2(C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063521/BDB063521.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063521/BDB063521.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063521/BDB063521.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063521/BDB063521.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063521/BDB063521.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50620488	Kd	11870 nM	Low	DOI: 10.1021/acs.jmedchem.3c00822 PMID: 37386884	1