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3-Imino-5-methyl-6-phenylphenanthridin-8-amine

E3L000002
Internal ID: BDB000002
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB000002/BDB000002.sdf
Basic Properties
Compound ID
E3L000002
Internal ID
BDB000002
Molecular formula
C20H17N3
Molecular weight
299.377000
Exact mass
299.142248
XLogP
4.0118
TPSA
54.8000
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 24500.00000000 nM
2 activity record(s) imported
InChIKey
MRYUEHRAIMRPNB-UHFFFAOYSA-N
SMILES
Cn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1
Aliases
BDBM18 (preferred) 3-Imino-5-methyl-6-phenylphenanthridin-8-amine (source_name) BDBM18 (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:BDBM18 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID101297715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000002/BDB000002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000002/BDB000002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000002/BDB000002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000002/BDB000002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000002/BDB000002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM18 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM18 IC50 24500 nM Low DOI: 10.7270/Q2JS9NZB 1