< Back to small molecule database

BDBM223712

E3L010415
Internal ID: BDB010415
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010415/BDB010415.sdf
Basic Properties
Compound ID
E3L010415
Internal ID
BDB010415
Molecular formula
C28H40N8O3
Molecular weight
536.681000
Exact mass
536.322337
XLogP
4.3541
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 0.84100000 nM
2 activity record(s) imported
InChIKey
DCCWOVOUZMAVRP-GEKRZWMNSA-N
SMILES
C[C@@H](Nc1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCOC4CCCC43)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM223712 (preferred) BDBM223712 (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:BDBM223712 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223712 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCOC4CCCC43)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010415/BDB010415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010415/BDB010415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010415/BDB010415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010415/BDB010415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010415/BDB010415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223712 IC50 0.841 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223712 IC50 9.871 nM Very high DOI: 10.7270/Q2RF5X1F 1