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BDBM79188

E3L003500
Internal ID: BDB003500
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003500/BDB003500.sdf
Basic Properties
Compound ID
E3L003500
Internal ID
BDB003500
Molecular formula
C64H5N20O7
Molecular weight
1165.877000
Exact mass
1165.065007
XLogP
-2.7377
TPSA
330.5800
HBA / HBD
17 / 0
Rotatable bonds
51
Heavy atoms / rings
91 / 5
Activity summary
IC50 unknown 12900.00000000 nM
2 activity record(s) imported
InChIKey
SLBMEJPJCVRCBK-OAHIBUCYSA-N
SMILES
[C][C][C@H]([C])[C@@H](C(=O)[N][C][C][C][C][C][C][C][C][C][C]C(=O)N1[C][C]N(c2nc([N][C][C]O[C][C]O[C][C]O[C]C#C)nc(N3[C][C]N(C(=O)[C][C][C][C][C][C][C][C][C][C][N]C(=O)[C]n4cc([C][C][C][C][C][N])nn4)[C][C]3)n2)[C][C]1)n1cc([C][C][C][C]N=C([N])[N])nn1
Aliases
BDBM79188 (preferred) BDBM79188 (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:BDBM79188 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79188 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C][C@H]([C])[C@@H](C(=O)[N][C][C][C][C][C][C][C][C][C][C]C(=O)N1[C][C]N(c2nc([N][C][C]O[C][C]O[C][C]O[C]C#C)nc(N3[C][C]N(C(=O)[C][C][C][C][C][C][C][C][C][C][N]C(=O)[C]n4cc([C][C][C][C][C][N])nn4)[C][C]3)n2)[C][C]1)n1cc([C][C][C][C]N=C([N])[N])nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003500/BDB003500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003500/BDB003500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003500/BDB003500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003500/BDB003500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003500/BDB003500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79188 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79188 IC50 12900 nM Low DOI: 10.7270/Q2JS9NZB 1