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BDBM170369

E3L007439
Internal ID: BDB007439
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007439/BDB007439.sdf
Basic Properties
Compound ID
E3L007439
Internal ID
BDB007439
Molecular formula
C29H36Cl2F2N4O3
Molecular weight
597.534000
Exact mass
596.213253
XLogP
4.4507
TPSA
93.7000
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
CJYSCRMRQVIJQR-CWEXNXMASA-N
SMILES
CN(C)C[C@@H](O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1ccc(F)c(Cl)c1
Aliases
BDBM170369 (preferred) BDBM170369 (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:BDBM170369 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170369 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C[C@@H](O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1ccc(F)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007439/BDB007439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007439/BDB007439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007439/BDB007439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007439/BDB007439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007439/BDB007439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170369 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1