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BDBM222715

E3L010292
Internal ID: BDB010292
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010292/BDB010292.sdf
Basic Properties
Compound ID
E3L010292
Internal ID
BDB010292
Molecular formula
C27H42N6O2
Molecular weight
482.673000
Exact mass
482.336925
XLogP
5.5761
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 4.54700000 nM
1 activity record(s) imported
InChIKey
MCRQLFJJONWNJH-RFBOWNPMSA-N
SMILES
CC1CCCN(c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1C
Aliases
BDBM222715 (preferred) BDBM222715 (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:BDBM222715 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222715 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCN(c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010292/BDB010292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010292/BDB010292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010292/BDB010292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010292/BDB010292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010292/BDB010292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222715 IC50 4.547 nM Very high DOI: 10.7270/Q2RF5X1F 1