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BDBM148149

E3L006579
Internal ID: BDB006579
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006579/BDB006579.sdf
Basic Properties
Compound ID
E3L006579
Internal ID
BDB006579
Molecular formula
C29H36ClN7O2
Molecular weight
550.107000
Exact mass
549.261901
XLogP
6.3192
TPSA
114.3700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
BUBTUDNKMKSAHZ-XYCFSGNMSA-N
SMILES
CCOC(c1nc2cc(-c3n[nH]c(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CCCC1
Aliases
BDBM148149 (preferred) BDBM148149 (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:BDBM148149 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM148149 Open - 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(c1nc2cc(-c3n[nH]c(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006579/BDB006579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006579/BDB006579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006579/BDB006579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006579/BDB006579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006579/BDB006579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM148149 IC50 3 nM Very high DOI: 10.7270/Q28G8JDZ 1