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US11236047, Example 460

E3L023630
Internal ID: BDB023630
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023630/BDB023630.sdf
Basic Properties
Compound ID
E3L023630
Internal ID
BDB023630
Molecular formula
C28H30ClN3O4
Molecular weight
508.018000
Exact mass
507.192484
XLogP
4.3120
TPSA
95.7800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 480.00000000 nM
2 activity record(s) imported
InChIKey
ZWMXXGFGENSWSG-MUUNZHRXSA-N
SMILES
Cc1cnc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM535769 (preferred) US11236047, Example 460 (source_name) BDBM535769 (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:BDBM535769 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535769 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023630/BDB023630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023630/BDB023630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023630/BDB023630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023630/BDB023630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023630/BDB023630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535769 IC50 480 nM Moderate DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535769 IC50 480 nM Moderate DOI: 10.7270/Q2XD14WT 1