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BDBM50392243

E3L054946

Internal ID: BDB054946

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB054946/BDB054946.sdf

Basic Properties

Compound ID

E3L054946

Internal ID

BDB054946

Molecular formula

C73H104F4N18O18

Molecular weight

1597.735000

Exact mass

1596.771211

XLogP

-1.7604

TPSA

610.4800

HBA / HBD

19 / 21

Rotatable bonds

Heavy atoms / rings

113 / 4

Activity summary

Kd unknown 0.22000000 nM
1 activity record(s) imported

InChIKey

IKFSHEISEVJQHA-RMRRZSPQSA-N

SMILES

CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

Aliases

BDBM50392243 (preferred) H-D-aThr-D-Ala-D-Trp(6-F)-D-Tyr-D-Ala-D-Asn-D-Phe(4-CF3)-D-Glu-D-Lys-D-Leu-D-Leu-D-Arg-OH (source_name) BDBM50392243 (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:BDBM50392243	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50392243	Open	-	10.1021/jm3005465 PMID: 22694121
PubChem	CID71449509	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054946/BDB054946.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054946/BDB054946.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054946/BDB054946.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054946/BDB054946.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054946/BDB054946.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50392243	Kd	0.22 nM	Very high	DOI: 10.1021/jm3005465 PMID: 22694121	1