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BDBM50327213

E3L052693

Internal ID: BDB052693

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB052693/BDB052693.sdf

Basic Properties

Compound ID

E3L052693

Internal ID

BDB052693

Molecular formula

C41H52N6O8

Molecular weight

756.901000

Exact mass

756.384663

XLogP

1.7701

TPSA

215.0600

HBA / HBD

8 / 8

Rotatable bonds

Heavy atoms / rings

55 / 4

Activity summary

IC50 unknown 209000.00000000 nM
1 activity record(s) imported

InChIKey

KZMCRTIVNHRBGO-QIALKJQZSA-N

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O

Aliases

BDBM50327213 (preferred) (3S,6S,9S,12S,15S,18S)-3-benzyl-6-sec-butyl-15,18-bis(4-hydroxybenzyl)-12-isopropyl-9-methyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexaone (source_name) BDBM50327213 (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:BDBM50327213	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50327213	Open	-	10.1016/j.bmc.2010.06.053 PMID: 20638853
PubChem	CID52943865	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052693/BDB052693.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052693/BDB052693.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052693/BDB052693.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052693/BDB052693.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052693/BDB052693.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50327213	IC50	209000 nM	Low	DOI: 10.1016/j.bmc.2010.06.053 PMID: 20638853	1