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BDBM50237751

E3L049330
Internal ID: BDB049330
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049330/BDB049330.sdf
Basic Properties
Compound ID
E3L049330
Internal ID
BDB049330
Molecular formula
C28H26Cl2FN3O4
Molecular weight
558.437000
Exact mass
557.128440
XLogP
6.4904
TPSA
95.6700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
38 / 6
Activity summary
Ki unknown 3.10000000 nM
2 activity record(s) imported
InChIKey
HXDRUAKPXCZJIL-QHLUZPDOSA-N
SMILES
Cc1oc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)nc1C(=O)O
Aliases
BDBM50237751 (preferred) BDBM50237751 (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:BDBM50237751 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237751 Open - 10.1021/acs.jmedchem.6b01665 PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)nc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049330/BDB049330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049330/BDB049330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049330/BDB049330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049330/BDB049330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049330/BDB049330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237751 IC50 31 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237751 Ki 3.1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1