E3Docker 2.0

< Back to small molecule database

BDBM50014089

E3L043826

Internal ID: BDB043826

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB043826/BDB043826.sdf

Basic Properties

Compound ID

E3L043826

Internal ID

BDB043826

Molecular formula

C35H38Cl2N6O

Molecular weight

629.636000

Exact mass

628.248415

XLogP

7.1515

TPSA

60.4000

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

44 / 6

Activity summary

Kd unknown 20.00000000 nM
6 activity record(s) imported

InChIKey

LWWQYOWAPGRPRH-NDEPHWFRSA-N

SMILES

CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1

Aliases

BDBM50014089 (preferred) N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine (source_name) BDBM50014089 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15151	MDM4;MDMX Protein Mdm4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50014089	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50014089	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014089	Open	-	10.7270/Q2DV1Q2X; 10.7270/Q2TF032P; 10.1016/j.ejmech.2019.05.018; 10.1016/j.bmcl.2014.03.095 PMID: 34286973; 39185935; 31100649; 24751445
PubChem	CID24969086	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043826/BDB043826.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043826/BDB043826.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043826/BDB043826.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043826/BDB043826.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043826/BDB043826.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50014089	Kd	20 nM	High	DOI: 10.7270/Q2TF032P PMID: 39185935	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50014089	Ki	109 nM	Moderate	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50014089	Ki	109 nM	Moderate	DOI: 10.1016/j.bmcl.2014.03.095 PMID: 24751445	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50014089	EC50	20000 nM	Low	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50014089	Kd	11000 nM	Low	DOI: 10.7270/Q2TF032P PMID: 39185935	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50014089	Ki	11000 nM	Low	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1