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BDBM51875

E3L002961
Internal ID: BDB002961
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002961/BDB002961.sdf
Basic Properties
Compound ID
E3L002961
Internal ID
BDB002961
Molecular formula
C28H27N3O5
Molecular weight
485.540000
Exact mass
485.195071
XLogP
4.0902
TPSA
112.5700
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 26800.00000000 nM
2 activity record(s) imported
InChIKey
HUYGYZDWZWKSOH-UHFFFAOYSA-N
SMILES
CCOC(=O)C1C(c2ccccc2)=NC(N)=NC1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
Aliases
BDBM51875 (preferred) Ethyl 2-azanyl-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (source_name) BDBM51875 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM51875 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51875 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1C(c2ccccc2)=NC(N)=NC1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002961/BDB002961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002961/BDB002961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002961/BDB002961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002961/BDB002961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002961/BDB002961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51875 IC50 26800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51875 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1