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BDBM223751

E3L010443
Internal ID: BDB010443
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010443/BDB010443.sdf
Basic Properties
Compound ID
E3L010443
Internal ID
BDB010443
Molecular formula
C31H42N6O3
Molecular weight
546.716000
Exact mass
546.331839
XLogP
5.6176
TPSA
94.4000
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
ANFUAKMPMGMGNB-XAISMOLKSA-N
SMILES
COC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223751 (preferred) BDBM223751 (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:BDBM223751 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223751 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010443/BDB010443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010443/BDB010443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010443/BDB010443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010443/BDB010443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010443/BDB010443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223751 IC50 49 nM High DOI: 10.7270/Q2RF5X1F 1