< Back to small molecule database

BDBM224286

E3L010711
Internal ID: BDB010711
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010711/BDB010711.sdf
Basic Properties
Compound ID
E3L010711
Internal ID
BDB010711
Molecular formula
C27H40N8O3
Molecular weight
524.670000
Exact mass
524.322337
XLogP
4.3825
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 2.27100000 nM
2 activity record(s) imported
InChIKey
IGGZZTLQCKAKPW-IEQZWKCNSA-N
SMILES
CC([C@H]1CC[C@H](C)CC1)n1c(N2CCOC[C@H]2C)nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c21
Aliases
BDBM224286 (preferred) BDBM224286 (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:BDBM224286 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224286 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](C)CC1)n1c(N2CCOC[C@H]2C)nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010711/BDB010711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010711/BDB010711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010711/BDB010711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010711/BDB010711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010711/BDB010711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224286 IC50 2.271 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224286 IC50 2.819 nM Very high DOI: 10.7270/Q2RF5X1F 1