< Back to small molecule database

BDBM227685

E3L011073
Internal ID: BDB011073
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011073/BDB011073.sdf
Basic Properties
Compound ID
E3L011073
Internal ID
BDB011073
Molecular formula
C29H27ClFN7O2
Molecular weight
560.033000
Exact mass
559.189879
XLogP
5.9303
TPSA
115.3800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 5.94000000 nM
1 activity record(s) imported
InChIKey
GDMQTELVVXQACY-QAQDUYKDSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(C3(c4ccccc4F)CC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM227685 (preferred) BDBM227685 (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:BDBM227685 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227685 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(c4ccccc4F)CC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011073/BDB011073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011073/BDB011073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011073/BDB011073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011073/BDB011073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011073/BDB011073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227685 IC50 5.94 nM Very high DOI: 10.7270/Q2RF5X1F 1