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BDBM51886

E3L002964
Internal ID: BDB002964
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002964/BDB002964.sdf
Basic Properties
Compound ID
E3L002964
Internal ID
BDB002964
Molecular formula
C27H26ClN3O4
Molecular weight
491.975000
Exact mass
491.161184
XLogP
4.9656
TPSA
95.5000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 14600.00000000 nM
2 activity record(s) imported
InChIKey
PMNPXXJWQCKQNM-UHFFFAOYSA-N
SMILES
CCOC(=O)C1C(c2ccccc2)=NC(N)=NC1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
Aliases
BDBM51886 (preferred) Ethyl 2-azanyl-4-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (source_name) BDBM51886 (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:BDBM51886 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51886 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896998 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(Cl)cc2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002964/BDB002964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002964/BDB002964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002964/BDB002964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002964/BDB002964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002964/BDB002964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51886 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51886 IC50 14600 nM Low DOI: 10.7270/Q2JS9NZB 1