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BDBM161723

E3L007178
Internal ID: BDB007178
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007178/BDB007178.sdf
Basic Properties
Compound ID
E3L007178
Internal ID
BDB007178
Molecular formula
C27H30ClN3O3
Molecular weight
480.008000
Exact mass
479.197570
XLogP
6.7334
TPSA
54.0400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1310.00000000 nM
1 activity record(s) imported
InChIKey
PLFZIENRXZPGRC-SIHBAMTISA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)NC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161723 (preferred) 6-[(2R)-butan-2-yl]oxy-4-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-7-methoxy-1,4-dihydroquinazolin-2-one (source_name) BDBM161723 (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:BDBM161723 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161723 Open - 10.7270/Q2DV1HMM
PubChem CID53261667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)Oc1cc2c(cc1OC)NC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007178/BDB007178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007178/BDB007178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007178/BDB007178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007178/BDB007178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007178/BDB007178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161723 IC50 1310 nM Low DOI: 10.7270/Q2DV1HMM 1