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BDBM771574

E3L041061
Internal ID: BDB041061
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB041061/BDB041061.sdf
Basic Properties
Compound ID
E3L041061
Internal ID
BDB041061
Molecular formula
C29H24Cl2FN5O4
Molecular weight
596.446000
Exact mass
595.118938
XLogP
6.1000
TPSA
98.5800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
VCYMIRMEWQHYHV-LKFCVPRCSA-N
SMILES
CCC(C)c1c2c(cn1-c1cnc(OC)nc1OC)C(=O)N(c1cc(Cl)ccc1F)[C@]21C(=O)Nc2cc(Cl)ccc21
Aliases
BDBM771574 (preferred) BDBM771574 (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:BDBM771574 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771574 Open - 10.7270/Q2H136SJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)c1c2c(cn1-c1cnc(OC)nc1OC)C(=O)N(c1cc(Cl)ccc1F)[C@]21C(=O)Nc2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041061/BDB041061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041061/BDB041061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041061/BDB041061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041061/BDB041061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041061/BDB041061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM771574 Ki 2.5 nM Very high DOI: 10.7270/Q2H136SJ 1