< Back to small molecule database

BDBM227677

E3L011068
Internal ID: BDB011068
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011068/BDB011068.sdf
Basic Properties
Compound ID
E3L011068
Internal ID
BDB011068
Molecular formula
C28H26ClFN8O3
Molecular weight
577.020000
Exact mass
576.180043
XLogP
5.1019
TPSA
137.5000
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 2.44700000 nM
1 activity record(s) imported
InChIKey
PWTSHAVLSILHIT-SWGGNHTLSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(C3(F)CCOc4cccnc43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM227677 (preferred) BDBM227677 (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:BDBM227677 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227677 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(C3(F)CCOc4cccnc43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011068/BDB011068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011068/BDB011068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011068/BDB011068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011068/BDB011068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011068/BDB011068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227677 IC50 2.447 nM Very high DOI: 10.7270/Q2RF5X1F 1