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BDBM50500874

E3L058002
Internal ID: BDB058002
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058002/BDB058002.sdf
Basic Properties
Compound ID
E3L058002
Internal ID
BDB058002
Molecular formula
C39H36N2O5
Molecular weight
612.726000
Exact mass
612.262422
XLogP
9.0454
TPSA
104.2800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
46 / 6
Activity summary
Ki > 25000.00000000 nM
1 activity record(s) imported
InChIKey
OHKYOKMELIFONA-QZQBIAJISA-N
SMILES
CC(C)c1ccc2/c(=N\c3ccc(Oc4ccccc4)cc3)c3cc(O)c(O)c(O)c3n(C(=O)c3ccc(C(C)(C)C)cc3)c2c1
Aliases
BDBM50500874 (preferred) BDBM50500874 (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:BDBM50500874 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500874 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc2/c(=N\c3ccc(Oc4ccccc4)cc3)c3cc(O)c(O)c(O)c3n(C(=O)c3ccc(C(C)(C)C)cc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058002/BDB058002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058002/BDB058002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058002/BDB058002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058002/BDB058002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058002/BDB058002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500874 Ki >25000 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1