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BDBM628628

E3L031430
Internal ID: BDB031430
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031430/BDB031430.sdf
Basic Properties
Compound ID
E3L031430
Internal ID
BDB031430
Molecular formula
C29H28Cl2FN3O4
Molecular weight
572.464000
Exact mass
571.144090
XLogP
5.2973
TPSA
91.7600
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
KFWSOJISXOXFIH-GDLZYMKVSA-N
SMILES
CC(=O)NC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
Aliases
BDBM628628 (preferred) BDBM628628 (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:BDBM628628 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628628 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031430/BDB031430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031430/BDB031430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031430/BDB031430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031430/BDB031430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031430/BDB031430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628628 IC50 85 nM High DOI: 10.7270/Q2FJ2MZX 1