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BDBM31314

E3L001443

Internal ID: BDB001443

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB001443/BDB001443.sdf

Basic Properties

Compound ID

E3L001443

Internal ID

BDB001443

Molecular formula

C31H34Cl2IN5O2

Molecular weight

706.456000

Exact mass

705.113429

XLogP

6.1090

TPSA

73.1200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

IC50 unknown 546.00000000 nM
2 activity record(s) imported

InChIKey

NUKCQDDVORQLDB-OLILMLBXSA-N

SMILES

C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCN2CCN(C)CC2)C(=O)[C@@H]1c1ccc(Cl)cc1

Aliases

BDBM31314 (preferred) (3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepine-2,5-dione (source_name) BDBM31314 (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:BDBM31314	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM31314	Open	-	10.1016/j.bmcl.2006.03.067; 10.1016/j.ejmech.2019.05.018 PMID: 16630722; 31100649
PubChem	CID11571200	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCN2CCN(C)CC2)C(=O)[C@@H]1c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001443/BDB001443.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001443/BDB001443.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001443/BDB001443.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001443/BDB001443.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001443/BDB001443.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM31314	IC50	704 nM	Moderate	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM31314	IC50	546 nM	Moderate	DOI: 10.1016/j.bmcl.2006.03.067 PMID: 16630722	1