< Back to small molecule database

US10717742, Example Ib-146

E3L019248
Internal ID: BDB019248
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019248/BDB019248.sdf
Basic Properties
Compound ID
E3L019248
Internal ID
BDB019248
Molecular formula
C30H22Cl2F4N4O3
Molecular weight
633.429000
Exact mass
632.100509
XLogP
6.9357
TPSA
87.4600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
JDDGLBCRVKDGBD-WUBQMYJQSA-N
SMILES
O=C(O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CCC(F)(F)F
Aliases
BDBM454427 (preferred) US10717742, Example Ib-146 (source_name) BDBM454427 (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:BDBM454427 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454427 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129029039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019248/BDB019248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019248/BDB019248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019248/BDB019248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019248/BDB019248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019248/BDB019248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454427 IC50 11 nM High DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454427 IC50 11 nM High DOI: 10.7270/Q2SJ1PPW 1