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BDBM224193

E3L010623
Internal ID: BDB010623
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010623/BDB010623.sdf
Basic Properties
Compound ID
E3L010623
Internal ID
BDB010623
Molecular formula
C34H35N9O4
Molecular weight
633.713000
Exact mass
633.281201
XLogP
5.5992
TPSA
153.8800
HBA / HBD
11 / 1
Rotatable bonds
7
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
UWSNFGZGXLHVQU-YBXDKENTSA-N
SMILES
Cc1nc(-c2cccc(-c3nc(-c4noc(=O)[nH]4)nc4nc(N5CCOC[C@H]5c5ccccc5)n(C[C@H]5CC[C@H](C)CC5)c34)c2)no1
Aliases
BDBM224193 (preferred) BDBM224193 (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:BDBM224193 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224193 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2cccc(-c3nc(-c4noc(=O)[nH]4)nc4nc(N5CCOC[C@H]5c5ccccc5)n(C[C@H]5CC[C@H](C)CC5)c34)c2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010623/BDB010623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010623/BDB010623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010623/BDB010623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010623/BDB010623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010623/BDB010623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224193 IC50 18 nM High DOI: 10.7270/Q2RF5X1F 1