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BDBM50041081

E3L044799
Internal ID: BDB044799
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044799/BDB044799.sdf
Basic Properties
Compound ID
E3L044799
Internal ID
BDB044799
Molecular formula
C27H30Cl2FN3O4
Molecular weight
550.458000
Exact mass
549.159740
XLogP
3.6404
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
UKYBEEZQFSEMPW-LPJWUPNOSA-N
SMILES
O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50041081 (preferred) BDBM50041081 (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:BDBM50041081 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041081 Open - 10.1021/jm501541j PMID: 25496041
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044799/BDB044799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044799/BDB044799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044799/BDB044799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044799/BDB044799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044799/BDB044799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041081 IC50 30 nM High DOI: 10.1021/jm501541j
PMID: 25496041 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041081 Ki 3 nM Very high DOI: 10.1021/jm501541j
PMID: 25496041 		1