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US20250073340, Example 51

E3L036082
Internal ID: BDB036082
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB036082/BDB036082.sdf
Basic Properties
Compound ID
E3L036082
Internal ID
BDB036082
Molecular formula
C51H52Cl2FN7O6
Molecular weight
948.924000
Exact mass
947.334016
XLogP
6.5740
TPSA
152.4200
HBA / HBD
9 / 4
Rotatable bonds
8
Heavy atoms / rings
67 / 9
Activity summary
IC50 unknown 1.42000000 nM
1 activity record(s) imported
InChIKey
GKGOMOOXBDJKRR-JRDHYNAESA-N
SMILES
COc1cc(C(=O)N2CCN(CC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM725199 (preferred) US20250073340, Example 51 (source_name) BDBM725199 (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:BDBM725199 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725199 Open - 10.7270/Q2223093
PubChem CID164591918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N2CCN(CC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036082/BDB036082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036082/BDB036082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036082/BDB036082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036082/BDB036082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036082/BDB036082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM725199 IC50 1.42 nM Very high DOI: 10.7270/Q2223093 1