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BDBM224303

E3L010723
Internal ID: BDB010723
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010723/BDB010723.sdf
Basic Properties
Compound ID
E3L010723
Internal ID
BDB010723
Molecular formula
C27H32F3N5O2
Molecular weight
515.580000
Exact mass
515.250810
XLogP
6.4691
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 677.00000000 nM
1 activity record(s) imported
InChIKey
YGNMXSDBIBVULN-HLIPFELVSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@@H](C(F)(F)F)CC2)c1
Aliases
BDBM224303 (preferred) BDBM224303 (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:BDBM224303 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224303 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@@H](C(F)(F)F)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010723/BDB010723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010723/BDB010723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010723/BDB010723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010723/BDB010723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010723/BDB010723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224303 IC50 677 nM Moderate DOI: 10.7270/Q2RF5X1F 1