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BDBM771500

E3L041055
Internal ID: BDB041055
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB041055/BDB041055.sdf
Basic Properties
Compound ID
E3L041055
Internal ID
BDB041055
Molecular formula
C29H24Cl2FN5O5
Molecular weight
612.445000
Exact mass
611.113852
XLogP
5.7185
TPSA
107.8100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
ZKGBGDQWGKBHIQ-LJAQVGFWSA-N
SMILES
COc1nc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)c(OC)n1
Aliases
BDBM771500 (preferred) BDBM771500 (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:BDBM771500 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771500 Open - 10.7270/Q2H136SJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041055/BDB041055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041055/BDB041055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041055/BDB041055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041055/BDB041055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041055/BDB041055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM771500 Ki 2.2 nM Very high DOI: 10.7270/Q2H136SJ 1