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BDBM226414

E3L010895
Internal ID: BDB010895
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010895/BDB010895.sdf
Basic Properties
Compound ID
E3L010895
Internal ID
BDB010895
Molecular formula
C27H32ClN7O4
Molecular weight
554.051000
Exact mass
553.220430
XLogP
4.8254
TPSA
133.8400
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
VRRTZCUFILMHNW-STFKQGPRSA-N
SMILES
COC(c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CCOCC1
Aliases
BDBM226414 (preferred) BDBM226414 (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:BDBM226414 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226414 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010895/BDB010895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010895/BDB010895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010895/BDB010895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010895/BDB010895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010895/BDB010895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM226414 IC50 28 nM High DOI: 10.7270/Q2RF5X1F 1