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BDBM156205

E3L007042
Internal ID: BDB007042
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007042/BDB007042.sdf
Basic Properties
Compound ID
E3L007042
Internal ID
BDB007042
Molecular formula
C26H41F2N5O3
Molecular weight
509.642000
Exact mass
509.317747
XLogP
2.2171
TPSA
70.1700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
GBGYKSSIYCEMCL-HMXCVIKNSA-N
SMILES
CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1COC)CC2(C)C
Aliases
BDBM156205 (preferred) BDBM156205 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156205 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156205 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156205 Open - 10.7270/Q23T9FXQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1COC)CC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007042/BDB007042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007042/BDB007042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007042/BDB007042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007042/BDB007042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007042/BDB007042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156205 IC50 24 nM High DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156205 IC50 53 nM High DOI: 10.7270/Q23T9FXQ 1