< Back to small molecule database

US10576064, Example I-194

E3L018019
Internal ID: BDB018019
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018019/BDB018019.sdf
Basic Properties
Compound ID
E3L018019
Internal ID
BDB018019
Molecular formula
C33H30Cl2FN3O5
Molecular weight
638.523000
Exact mass
637.154655
XLogP
6.1638
TPSA
99.1800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 114.00000000 nM
1 activity record(s) imported
InChIKey
VRVIZIFFCQLHSA-WWHCCTFESA-N
SMILES
COc1cc(C(=O)O)ccc1N1CC[C@H]2[C@@H](C1=O)[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1C
Aliases
BDBM431990 (preferred) US10576064, Example I-194 (source_name) BDBM431990 (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:BDBM431990 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431990 Open - 10.7270/Q2NC63KF
PubChem CID118636519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1N1CC[C@H]2[C@@H](C1=O)[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018019/BDB018019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018019/BDB018019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018019/BDB018019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018019/BDB018019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018019/BDB018019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431990 IC50 114 nM Moderate DOI: 10.7270/Q2NC63KF 1