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BDBM66019

E3L003275
Internal ID: BDB003275
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003275/BDB003275.sdf
Basic Properties
Compound ID
E3L003275
Internal ID
BDB003275
Molecular formula
C64H6N20O7
Molecular weight
1166.885000
Exact mass
1166.072833
XLogP
-2.5767
TPSA
330.5800
HBA / HBD
17 / 0
Rotatable bonds
50
Heavy atoms / rings
91 / 5
Activity summary
IC50 unknown 15300.00000000 nM
2 activity record(s) imported
InChIKey
QKYDGJLGUNEGHD-FGZCRSDWSA-N
SMILES
[C][C][C@H]([C])[C]c1cn([C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C][C][C][C][C][C][C][C][C][C]C(=O)N2[C][C]N(c3nc([N][C][C]O[C][C]O[C][C]O[C]C#C)nc(N4[C][C]N(C(=O)[C][C][C][C][C][C][C][C][C][C][N]C(=O)[C@H]([C][C][C][C][N])n5cc([C])nn5)[C][C]4)n3)[C][C]2)nn1
Aliases
BDBM66019 (preferred) BDBM66019 (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:BDBM66019 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM66019 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]c1cn([C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C][C][C][C][C][C][C][C][C][C]C(=O)N2[C][C]N(c3nc([N][C][C]O[C][C]O[C][C]O[C]C#C)nc(N4[C][C]N(C(=O)[C][C][C][C][C][C][C][C][C][C][N]C(=O)[C@H]([C][C][C][C][N])n5cc([C])nn5)[C][C]4)n3)[C][C]2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003275/BDB003275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003275/BDB003275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003275/BDB003275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003275/BDB003275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003275/BDB003275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM66019 IC50 15300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM66019 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1