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BDBM83992

E3L003729
Internal ID: BDB003729
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003729/BDB003729.sdf
Basic Properties
Compound ID
E3L003729
Internal ID
BDB003729
Molecular formula
C20H26N4O
Molecular weight
338.455000
Exact mass
338.210661
XLogP
4.0220
TPSA
62.1100
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1220.00000000 nM
2 activity record(s) imported
InChIKey
UUJSPQQNHYVWIF-OAHLLOKOSA-N
SMILES
CC(C)n1cnc2c(NCc3ccccc3)cc(N[C@H](C)CO)cc21
Aliases
BDBM83992 (preferred) (2R)-2-[[7-(benzylamino)-3-isopropyl-benzimidazol-5-yl]amino]propan-1-ol (source_name) BDBM83992 (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:BDBM83992 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83992 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cnc2c(NCc3ccccc3)cc(N[C@H](C)CO)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003729/BDB003729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003729/BDB003729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003729/BDB003729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003729/BDB003729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003729/BDB003729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83992 IC50 1220 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83992 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1