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BDBM226404

E3L010886
Internal ID: BDB010886
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010886/BDB010886.sdf
Basic Properties
Compound ID
E3L010886
Internal ID
BDB010886
Molecular formula
C29H35ClN6O3
Molecular weight
551.091000
Exact mass
550.245917
XLogP
6.1041
TPSA
122.7200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 214.00000000 nM
1 activity record(s) imported
InChIKey
RUNHEMFUTFNWMY-KTYIESPOSA-N
SMILES
CC(O)(c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CCCCC1
Aliases
BDBM226404 (preferred) BDBM226404 (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:BDBM226404 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226404 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010886/BDB010886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010886/BDB010886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010886/BDB010886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010886/BDB010886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010886/BDB010886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM226404 IC50 214 nM Moderate DOI: 10.7270/Q2RF5X1F 1