< Back to small molecule database

BDBM184584

E3L007830
Internal ID: BDB007830
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007830/BDB007830.sdf
Basic Properties
Compound ID
E3L007830
Internal ID
BDB007830
Molecular formula
C22H29N5O3
Molecular weight
411.506000
Exact mass
411.227040
XLogP
2.5712
TPSA
109.5800
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 505.00000000 nM
2 activity record(s) imported
InChIKey
DOHKHCRVTLBFJC-HEOKHYPTSA-N
SMILES
CN[C@H](C)C(=O)Nc1ccc2c(n1)OC(C)(CCC(C)N)C(=O)N2c1ccccc1
Aliases
BDBM184584 (preferred) (2R)-N-[3-(3-aminobutyl)-3-methyl-2-oxo-1-phenylpyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide (source_name) BDBM184584 (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:BDBM184584 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:BDBM184584 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184584 Open - 10.7270/Q2TH8KGK
PubChem CID121225180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H](C)C(=O)Nc1ccc2c(n1)OC(C)(CCC(C)N)C(=O)N2c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007830/BDB007830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007830/BDB007830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007830/BDB007830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007830/BDB007830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007830/BDB007830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184584 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184584 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1