< Back to small molecule database

BDBM162130

E3L007260
Internal ID: BDB007260
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007260/BDB007260.sdf
Basic Properties
Compound ID
E3L007260
Internal ID
BDB007260
Molecular formula
C39H49ClN4O4
Molecular weight
673.298000
Exact mass
672.344234
XLogP
6.9736
TPSA
65.5600
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
APSUZVQSZZIWSY-UBFXLBCASA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)cc1)C(=O)C2
Aliases
BDBM162130 (preferred) BDBM162130 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162130 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162130 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162130 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007260/BDB007260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007260/BDB007260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007260/BDB007260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007260/BDB007260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007260/BDB007260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162130 IC50 1.4 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162130 IC50 1730 nM Low DOI: 10.7270/Q2DV1HMM 1