< Back to small molecule database

US11236047, Example 553

E3L023649
Internal ID: BDB023649
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023649/BDB023649.sdf
Basic Properties
Compound ID
E3L023649
Internal ID
BDB023649
Molecular formula
C29H31Cl2FN4O3
Molecular weight
573.496000
Exact mass
572.175724
XLogP
5.3654
TPSA
78.7900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
RXWFSQUACIFPTB-URLMMPGGSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(C)CC1
Aliases
BDBM535793 (preferred) US11236047, Example 553 (source_name) BDBM535793 (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:BDBM535793 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535793 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135283031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023649/BDB023649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023649/BDB023649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023649/BDB023649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023649/BDB023649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023649/BDB023649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535793 IC50 0.6 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535793 IC50 0.6 nM Very high DOI: 10.7270/Q2FJ2MZX 1