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BDBM50450058

E3L056711
Internal ID: BDB056711
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB056711/BDB056711.sdf
Basic Properties
Compound ID
E3L056711
Internal ID
BDB056711
Molecular formula
C32H33F2N7O2
Molecular weight
585.659000
Exact mass
585.266380
XLogP
3.1598
TPSA
105.4600
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
GGSBCIHJHQMJEB-KBMIEXCESA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(C#N)cc3C2=O)CN1
Aliases
BDBM50450058 (preferred) BDBM50450058 (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:BDBM50450058 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:BDBM50450058 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450058 Open - 10.1021/acs.jmedchem.8b00900 PMID: 30091600
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(C#N)cc3C2=O)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056711/BDB056711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056711/BDB056711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056711/BDB056711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056711/BDB056711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056711/BDB056711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50450058 IC50 1.6 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50450058 IC50 5.8 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1