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US10576064, Example I-86

E3L018001
Internal ID: BDB018001
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018001/BDB018001.sdf
Basic Properties
Compound ID
E3L018001
Internal ID
BDB018001
Molecular formula
C31H25Cl2FN4O2
Molecular weight
575.471000
Exact mass
574.133860
XLogP
6.0827
TPSA
76.4400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 159.00000000 nM
1 activity record(s) imported
InChIKey
XBSZXJYQQZDTED-OVDFTCDZSA-N
SMILES
N#Cc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
Aliases
BDBM431968 (preferred) US10576064, Example I-86 (source_name) BDBM431968 (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:BDBM431968 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431968 Open - 10.7270/Q2NC63KF
PubChem CID118641670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018001/BDB018001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018001/BDB018001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018001/BDB018001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018001/BDB018001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018001/BDB018001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431968 IC50 159 nM Moderate DOI: 10.7270/Q2NC63KF 1