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BDBM227661

E3L011057
Internal ID: BDB011057
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011057/BDB011057.sdf
Basic Properties
Compound ID
E3L011057
Internal ID
BDB011057
Molecular formula
C27H32ClN7O3
Molecular weight
538.052000
Exact mass
537.225516
XLogP
5.5171
TPSA
124.6100
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
VOHLSYOFEBWXDH-QAQDUYKDSA-N
SMILES
COC1(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)CCCCC1
Aliases
BDBM227661 (preferred) BDBM227661 (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:BDBM227661 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227661 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011057/BDB011057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011057/BDB011057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011057/BDB011057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011057/BDB011057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011057/BDB011057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227661 IC50 14 nM High DOI: 10.7270/Q2RF5X1F 1