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BDBM41067

E3L002095
Internal ID: BDB002095
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002095/BDB002095.sdf
Basic Properties
Compound ID
E3L002095
Internal ID
BDB002095
Molecular formula
C22H23N5O3
Molecular weight
405.458000
Exact mass
405.180090
XLogP
3.3746
TPSA
97.7300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 17600.00000000 nM
2 activity record(s) imported
InChIKey
KQAQQNMXXWWOOB-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc(NC3=NC(c4ccc(OC)cc4)CC(=O)N3)nc(C)c2c1
Aliases
BDBM41067 (preferred) 2-((6-Ethoxy-4-methylquinazolin-2-yl)amino)-6-(4-methoxyphenyl)-5,6-dihydropyrimidin-4(3H)-one (source_name) BDBM41067 (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:BDBM41067 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41067 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3147411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2nc(NC3=NC(c4ccc(OC)cc4)CC(=O)N3)nc(C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002095/BDB002095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002095/BDB002095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002095/BDB002095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002095/BDB002095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002095/BDB002095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41067 IC50 17600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41067 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1