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US11236047, Example 415

E3L023601
Internal ID: BDB023601
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023601/BDB023601.sdf
Basic Properties
Compound ID
E3L023601
Internal ID
BDB023601
Molecular formula
C31H29ClFN3O4
Molecular weight
562.041000
Exact mass
561.183062
XLogP
5.0095
TPSA
106.6800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 0.84000000 nM
2 activity record(s) imported
InChIKey
KFTDOSOUWLTHRI-ZGVDRVBQSA-N
SMILES
CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1CC1
Aliases
BDBM535734 (preferred) US11236047, Example 415 (source_name) BDBM535734 (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:BDBM535734 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535734 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023601/BDB023601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023601/BDB023601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023601/BDB023601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023601/BDB023601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023601/BDB023601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535734 IC50 0.84 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535734 IC50 0.84 nM Very high DOI: 10.7270/Q2FJ2MZX 1