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US11236047, Example 524

E3L023642
Internal ID: BDB023642
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023642/BDB023642.sdf
Basic Properties
Compound ID
E3L023642
Internal ID
BDB023642
Molecular formula
C31H34Cl2FN5O4
Molecular weight
630.548000
Exact mass
629.197188
XLogP
4.0879
TPSA
100.0500
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
DOOLEYVFQATQEL-JOINGXBXSA-N
SMILES
CCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
Aliases
BDBM535785 (preferred) US11236047, Example 524 (source_name) BDBM535785 (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:BDBM535785 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535785 Open - 10.7270/Q2XD14WT
PubChem CID135282089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023642/BDB023642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023642/BDB023642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023642/BDB023642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023642/BDB023642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023642/BDB023642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535785 IC50 21 nM High DOI: 10.7270/Q2XD14WT 1