E3Docker 2.0

BDBM112754

E3L004518

Internal ID: BDB004518

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB004518/BDB004518.sdf

Basic Properties

Compound ID

E3L004518

Internal ID

BDB004518

Molecular formula

C24H24Cl2FN3O2

Molecular weight

476.379000

Exact mass

475.122961

XLogP

4.5269

TPSA

70.2300

HBA / HBD

3 / 3

Rotatable bonds

Heavy atoms / rings

32 / 5

Activity summary

Ki unknown 4.30000000 nM
8 activity record(s) imported

InChIKey

LHBZDASUSDFFIL-MFSJNOQSSA-N

SMILES

CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F

Aliases

BDBM112754 (preferred) BDBM112754 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM112754	medium ; target=E3 ubiquitin-protein ligase Mdm2
Q96SW2	CRBN;AD-006 Protein cereblon	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM112754	medium ; target=Protein cereblon

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM112754	Open	-	10.1021/acs.jmedchem.6b01665; 10.7270/Q2W094KC; 10.1021/acs.jmedchem.9b00846 PMID: 28339198; 31560543

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004518/BDB004518.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004518/BDB004518.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004518/BDB004518.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004518/BDB004518.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004518/BDB004518.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM112754	IC50	48 nM	High	DOI: 10.1021/acs.jmedchem.9b00846 PMID: 31560543	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM112754	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.6b01665 PMID: 28339198	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM112754	IC50	<100 nM	High	DOI: 10.7270/Q2W094KC	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM112754	Ki	4.3 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01665 PMID: 28339198	1
Protein cereblon Q96SW2 E3 ligase component	BindingDB:BDBM112754	IC50	>10 nM	Uncertain	DOI: 10.1021/acs.jmedchem.9b00846 PMID: 31560543	3 source records
Protein cereblon Q96SW2 E3 ligase component	BindingDB:BDBM112754	IC50	1470 nM	Low	DOI: 10.1021/acs.jmedchem.9b00846 PMID: 31560543	1