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BDBM50513205

E3L058575
Internal ID: BDB058575
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058575/BDB058575.sdf
Basic Properties
Compound ID
E3L058575
Internal ID
BDB058575
Molecular formula
C21H14Cl2F2N2O
Molecular weight
419.258000
Exact mass
418.045125
XLogP
5.7738
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
FUFYOQRYQLCEGB-OAQYLSRUSA-N
SMILES
O=C1Nc2cc(Cl)ccc2[C@@]1(Cc1cccc(Cl)c1)Nc1c(F)cccc1F
Aliases
BDBM50513205 (preferred) (3R)-6-chloro-3-[(3-chlorophenyl)methyl]-3-(2,6-difluoroanilino)-1H-indol-2-one (source_name) BDBM50513205 (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:BDBM50513205 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513205 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem CID155512750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(Cl)ccc2[C@@]1(Cc1cccc(Cl)c1)Nc1c(F)cccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058575/BDB058575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058575/BDB058575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058575/BDB058575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058575/BDB058575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058575/BDB058575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513205 IC50 1.2 nM Very high DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513205 Ki 1.2 nM Very high DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1