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BDBM224294

E3L010717
Internal ID: BDB010717
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010717/BDB010717.sdf
Basic Properties
Compound ID
E3L010717
Internal ID
BDB010717
Molecular formula
C30H40N8O2
Molecular weight
544.704000
Exact mass
544.327423
XLogP
6.1719
TPSA
127.4100
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
PINKEAWPRIBVAN-VAMGGRTRSA-N
SMILES
CC[C@H]1CC[C@H](Cn2c(-c3cc(C(C)C)ccn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
Aliases
BDBM224294 (preferred) BDBM224294 (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:BDBM224294 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224294 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CC[C@H](Cn2c(-c3cc(C(C)C)ccn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010717/BDB010717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010717/BDB010717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010717/BDB010717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010717/BDB010717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010717/BDB010717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224294 IC50 16 nM High DOI: 10.7270/Q2RF5X1F 1