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US10576064, Example I-17

E3L017983
Internal ID: BDB017983
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017983/BDB017983.sdf
Basic Properties
Compound ID
E3L017983
Internal ID
BDB017983
Molecular formula
C24H21Cl2F2N3O2
Molecular weight
492.353000
Exact mass
491.097889
XLogP
4.4331
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 324.00000000 nM
1 activity record(s) imported
InChIKey
IVTLJFWIZFHEAJ-CMCWBKRRSA-N
SMILES
O=C1NCC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)c(F)cc31)N2CC1CC1
Aliases
BDBM431945 (preferred) US10576064, Example I-17 (source_name) BDBM431945 (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:BDBM431945 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431945 Open - 10.7270/Q2NC63KF
PubChem CID118641397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)c(F)cc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017983/BDB017983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017983/BDB017983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017983/BDB017983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017983/BDB017983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017983/BDB017983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431945 IC50 324 nM Moderate DOI: 10.7270/Q2NC63KF 1