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BDBM170368

E3L007438
Internal ID: BDB007438
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007438/BDB007438.sdf
Basic Properties
Compound ID
E3L007438
Internal ID
BDB007438
Molecular formula
C31H40Cl2F2N3O7P
Molecular weight
706.551000
Exact mass
705.194899
XLogP
6.0868
TPSA
135.2200
HBA / HBD
8 / 4
Rotatable bonds
13
Heavy atoms / rings
46 / 4
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
LVYJQIAVQPOJFR-DDJVEYHLSA-N
SMILES
CCOP(=O)(OCC)OC[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
BDBM170368 (preferred) BDBM170368 (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:BDBM170368 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170368 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOP(=O)(OCC)OC[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/BDB007438/BDB007438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007438/BDB007438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007438/BDB007438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007438/BDB007438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007438/BDB007438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170368 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1