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BDBM34893

E3L001883
Internal ID: BDB001883
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001883/BDB001883.sdf
Basic Properties
Compound ID
E3L001883
Internal ID
BDB001883
Molecular formula
C15H20N6
Molecular weight
284.367000
Exact mass
284.174945
XLogP
2.8925
TPSA
56.9800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
AAUUMJRQTYQEHL-UHFFFAOYSA-N
SMILES
CN(C)c1cc(N=NCc2ccccc2)nc(N(C)C)n1
Aliases
BDBM34893 (preferred) N2,N2,N4,N4-tetramethyl-N6-[(phenylmethylene)amino]pyrimidine-2,4,6-triamine (source_name) BDBM34893 (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:BDBM34893 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34893 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(N=NCc2ccccc2)nc(N(C)C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001883/BDB001883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001883/BDB001883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001883/BDB001883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001883/BDB001883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001883/BDB001883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34893 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34893 IC50 1100 nM Low DOI: 10.7270/Q2JS9NZB 1