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BDBM50300116

E3L051472
Internal ID: BDB051472
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051472/BDB051472.sdf
Basic Properties
Compound ID
E3L051472
Internal ID
BDB051472
Molecular formula
C30H38Cl2FN5O2
Molecular weight
590.571000
Exact mass
589.238659
XLogP
4.2464
TPSA
76.7100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
BXWXGVCDVQYCNW-HVHHDALESA-N
SMILES
CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
Aliases
BDBM50300116 (preferred) BDBM50300116 (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:BDBM50300116 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300116 Open - 10.1021/jm901400z PMID: 19928922
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051472/BDB051472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051472/BDB051472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051472/BDB051472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051472/BDB051472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051472/BDB051472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50300116 IC50 26 nM High DOI: 10.1021/jm901400z
PMID: 19928922 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50300116 Ki 1.5 nM Very high DOI: 10.1021/jm901400z
PMID: 19928922 		1