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BDBM34768

E3L001875
Internal ID: BDB001875
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001875/BDB001875.sdf
Basic Properties
Compound ID
E3L001875
Internal ID
BDB001875
Molecular formula
C16H22N6O
Molecular weight
314.393000
Exact mass
314.185509
XLogP
2.9011
TPSA
66.2100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 2360.00000000 nM
2 activity record(s) imported
InChIKey
BBLXPLJXFFEROW-UHFFFAOYSA-N
SMILES
COc1ccc(CN=Nc2cc(N(C)C)nc(N(C)C)n2)cc1
Aliases
BDBM34768 (preferred) N6-[(4-methoxyphenyl)methylideneamino]-N2,N2,N4,N4-tetramethylpyrimidine-2,4,6-triamine (source_name) BDBM34768 (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:BDBM34768 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34768 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN=Nc2cc(N(C)C)nc(N(C)C)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001875/BDB001875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001875/BDB001875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001875/BDB001875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001875/BDB001875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001875/BDB001875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34768 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34768 IC50 2360 nM Low DOI: 10.7270/Q2JS9NZB 1