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BDBM227694

E3L011081
Internal ID: BDB011081
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011081/BDB011081.sdf
Basic Properties
Compound ID
E3L011081
Internal ID
BDB011081
Molecular formula
C29H27ClN8O3
Molecular weight
571.041000
Exact mass
570.189464
XLogP
5.3188
TPSA
148.4000
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 0.70700000 nM
1 activity record(s) imported
InChIKey
JFOYJPVPSYQZOO-CCERHYJRSA-N
SMILES
COC(c1ccccc1C#N)c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM227694 (preferred) BDBM227694 (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:BDBM227694 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227694 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(c1ccccc1C#N)c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011081/BDB011081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011081/BDB011081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011081/BDB011081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011081/BDB011081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011081/BDB011081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227694 IC50 0.707 nM Very high DOI: 10.7270/Q2RF5X1F 1