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BDBM51929

E3L002975
Internal ID: BDB002975
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002975/BDB002975.sdf
Basic Properties
Compound ID
E3L002975
Internal ID
BDB002975
Molecular formula
C29H38F3N3
Molecular weight
485.638000
Exact mass
485.301783
XLogP
5.8257
TPSA
36.0900
HBA / HBD
3 / 3
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 44100.00000000 nM
2 activity record(s) imported
InChIKey
ZFKQBJHCEJBGQT-RZLJKOCPSA-N
SMILES
CC[C@@H](C)[C@H](CNC)NC[C@@H](Cc1cccc2ccccc12)NCCc1cccc(C(F)(F)F)c1
Aliases
BDBM51929 (preferred) methyl-[(2R,3R)-3-methyl-2-[[(2R)-3-(1-naphthyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]propyl]amino]pentyl]amine (source_name) BDBM51929 (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:BDBM51929 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51929 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24792586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)[C@H](CNC)NC[C@@H](Cc1cccc2ccccc12)NCCc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002975/BDB002975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002975/BDB002975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002975/BDB002975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002975/BDB002975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002975/BDB002975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51929 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51929 IC50 44100 nM Low DOI: 10.7270/Q2JS9NZB 1