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US11236047, Example 577

E3L023654
Internal ID: BDB023654
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023654/BDB023654.sdf
Basic Properties
Compound ID
E3L023654
Internal ID
BDB023654
Molecular formula
C29H28ClFN4O4
Molecular weight
551.018000
Exact mass
550.178311
XLogP
4.4045
TPSA
119.5700
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.93000000 nM
1 activity record(s) imported
InChIKey
XFDBIZMVEPJQIF-ZBAATNBSSA-N
SMILES
CCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM535798 (preferred) US11236047, Example 577 (source_name) BDBM535798 (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:BDBM535798 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535798 Open - 10.7270/Q2XD14WT
PubChem CID163407657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023654/BDB023654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023654/BDB023654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023654/BDB023654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023654/BDB023654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023654/BDB023654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535798 IC50 0.93 nM Very high DOI: 10.7270/Q2XD14WT 1