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US10717742, Example Ib-233

E3L019310
Internal ID: BDB019310
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019310/BDB019310.sdf
Basic Properties
Compound ID
E3L019310
Internal ID
BDB019310
Molecular formula
C32H30Cl2FN5O2
Molecular weight
606.529000
Exact mass
605.176059
XLogP
6.3007
TPSA
79.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
BCFFEVZCSKXMMG-ACIRYHQQSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC(C)C
Aliases
BDBM454496 (preferred) US10717742, Example Ib-233 (source_name) BDBM454496 (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:BDBM454496 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454496 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129271369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019310/BDB019310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019310/BDB019310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019310/BDB019310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019310/BDB019310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019310/BDB019310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454496 IC50 4 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454496 IC50 4 nM Very high DOI: 10.7270/Q2SJ1PPW 1