< Back to small molecule database

US10717742, Example Ib-152

E3L019251
Internal ID: BDB019251
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019251/BDB019251.sdf
Basic Properties
Compound ID
E3L019251
Internal ID
BDB019251
Molecular formula
C32H25ClFN5O3
Molecular weight
582.035000
Exact mass
581.162996
XLogP
5.6116
TPSA
111.2500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
KZJCMKHQPUSMLK-ACIRYHQQSA-N
SMILES
N#Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4cc(C(=O)O)ccc4n3CC[C@@H]2N1CC1CC1
Aliases
BDBM454430 (preferred) US10717742, Example Ib-152 (source_name) BDBM454430 (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:BDBM454430 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454430 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4cc(C(=O)O)ccc4n3CC[C@@H]2N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019251/BDB019251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019251/BDB019251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019251/BDB019251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019251/BDB019251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019251/BDB019251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454430 IC50 7 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454430 IC50 7 nM Very high DOI: 10.7270/Q2J67M16 1