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US10717742, Example Ib-232

E3L019309
Internal ID: BDB019309
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019309/BDB019309.sdf
Basic Properties
Compound ID
E3L019309
Internal ID
BDB019309
Molecular formula
C31H28Cl2FN5O2
Molecular weight
592.502000
Exact mass
591.160409
XLogP
6.0400
TPSA
93.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
WUMFGGNGAWFETN-GURVGDRESA-N
SMILES
CC(C)CN1[C@H]2CCn3c(nc4cc(C(N)=O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM454495 (preferred) US10717742, Example Ib-232 (source_name) BDBM454495 (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:BDBM454495 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454495 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN1[C@H]2CCn3c(nc4cc(C(N)=O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019309/BDB019309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019309/BDB019309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019309/BDB019309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019309/BDB019309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019309/BDB019309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454495 IC50 3 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454495 IC50 3 nM Very high DOI: 10.7270/Q2J67M16 1