< Back to small molecule database

BDBM224312

E3L010729
Internal ID: BDB010729
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010729/BDB010729.sdf
Basic Properties
Compound ID
E3L010729
Internal ID
BDB010729
Molecular formula
C29H42N8O3
Molecular weight
550.708000
Exact mass
550.337987
XLogP
4.9151
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 2.57300000 nM
3 activity record(s) imported
InChIKey
IQOOFHYDSYOUEU-GOYHKYKJSA-N
SMILES
CC([C@H]1CC[C@H](C)CC1)n1c(N2CCOC3CCCC32)nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c21
Aliases
BDBM224312 (preferred) BDBM224312 (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:BDBM224312 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224312 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(N2CCOC3CCCC32)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/BDB010729/BDB010729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010729/BDB010729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010729/BDB010729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010729/BDB010729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010729/BDB010729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224312 IC50 2.573 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224312 IC50 17 nM High DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224312 IC50 5.766 nM Very high DOI: 10.7270/Q2RF5X1F 1