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BDBM79182

E3L003496
Internal ID: BDB003496
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003496/BDB003496.sdf
Basic Properties
Compound ID
E3L003496
Internal ID
BDB003496
Molecular formula
C64H112N18O7
Molecular weight
1245.719000
Exact mass
1244.896138
XLogP
6.0315
TPSA
297.1500
HBA / HBD
19 / 5
Rotatable bonds
51
Heavy atoms / rings
89 / 5
Activity summary
IC50 unknown 24300.00000000 nM
2 activity record(s) imported
InChIKey
BUGRCKLHWWFLLU-ZEFBZNNLSA-N
SMILES
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1
Aliases
BDBM79182 (preferred) BDBM79182 (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:BDBM79182 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79182 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003496/BDB003496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003496/BDB003496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003496/BDB003496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003496/BDB003496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003496/BDB003496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79182 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79182 IC50 24300 nM Low DOI: 10.7270/Q2JS9NZB 1