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US11236047, Example 216

E3L023553
Internal ID: BDB023553
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023553/BDB023553.sdf
Basic Properties
Compound ID
E3L023553
Internal ID
BDB023553
Molecular formula
C32H31ClFN5O5
Molecular weight
620.081000
Exact mass
619.199775
XLogP
4.0112
TPSA
132.8000
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 3.20000000 nM
1 activity record(s) imported
InChIKey
QAJDMQMVZQWDGC-BDJZEIKTSA-N
SMILES
COc1ccc(CN2C(=O)c3cc(C(C)(O)c4cnn(C)c4)cc(F)c3[C@]2(OCC2(C(N)=O)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM535410 (preferred) US11236047, Example 216 (source_name) BDBM535410 (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:BDBM535410 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535410 Open - 10.7270/Q2XD14WT
PubChem CID135282578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2C(=O)c3cc(C(C)(O)c4cnn(C)c4)cc(F)c3[C@]2(OCC2(C(N)=O)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023553/BDB023553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023553/BDB023553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023553/BDB023553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023553/BDB023553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023553/BDB023553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535410 IC50 3.2 nM Very high DOI: 10.7270/Q2XD14WT 1