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BDBM50600339

E3L062367
Internal ID: BDB062367
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062367/BDB062367.sdf
Basic Properties
Compound ID
E3L062367
Internal ID
BDB062367
Molecular formula
C112H155IN20O26
Molecular weight
2324.490000
Exact mass
2323.046613
XLogP
2.7539
TPSA
731.9600
HBA / HBD
24 / 25
Rotatable bonds
50
Heavy atoms / rings
159 / 7
Activity summary
IC50 unknown 6.30000000 nM
2 activity record(s) imported
InChIKey
WHYOETRHRJHBTG-IKXKSZOYSA-N
SMILES
CC(=O)NC(CCCCNC(=O)c1cccc(I)c1)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
Aliases
BDBM50600339 (preferred) BDBM50600339 (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:BDBM50600339 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600339 Open - 10.7270/Q2M61Q9C PMID: 35436588
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)NC(CCCCNC(=O)c1cccc(I)c1)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062367/BDB062367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062367/BDB062367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062367/BDB062367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062367/BDB062367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062367/BDB062367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50600339 IC50 6.3 nM Very high DOI: 10.7270/Q2M61Q9C
PMID: 35436588 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50600339 IC50 49 nM High DOI: 10.7270/Q2M61Q9C
PMID: 35436588 		1