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BDBM162104

E3L007253
Internal ID: BDB007253
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007253/BDB007253.sdf
Basic Properties
Compound ID
E3L007253
Internal ID
BDB007253
Molecular formula
C35H42ClN3O4
Molecular weight
604.191000
Exact mass
603.286385
XLogP
6.8977
TPSA
62.3200
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 719.00000000 nM
1 activity record(s) imported
InChIKey
NCFWLCHCOYXXLD-BVLDHWHNSA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)[C@H]3CC[C@H](N(C)C)CC3)cc1)C(=O)C2
Aliases
BDBM162104 (preferred) BDBM162104 (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:BDBM162104 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162104 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(=O)[C@H]3CC[C@H](N(C)C)CC3)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007253/BDB007253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007253/BDB007253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007253/BDB007253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007253/BDB007253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007253/BDB007253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162104 IC50 719 nM Moderate DOI: 10.7270/Q2DV1HMM 1