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BDBM184614

E3L007859
Internal ID: BDB007859
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007859/BDB007859.sdf
Basic Properties
Compound ID
E3L007859
Internal ID
BDB007859
Molecular formula
C20H23ClN4O3
Molecular weight
402.882000
Exact mass
402.145868
XLogP
3.6366
TPSA
97.5500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 505.00000000 nM
4 activity record(s) imported
InChIKey
KCQTUJRMPMFXJA-LBPRGKRZSA-N
SMILES
CCC1(CC)Oc2nc(NC(=O)[C@H](C)N)ccc2N(c2ccc(Cl)cc2)C1=O
Aliases
BDBM184614 (preferred) (2S)-2-amino-N-[1-(4-chlorophenyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]propanamide (source_name) BDBM184614 (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:BDBM184614 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:BDBM184614 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184614 Open - 10.7270/Q2TH8KGK
PubChem CID70980117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(CC)Oc2nc(NC(=O)[C@H](C)N)ccc2N(c2ccc(Cl)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007859/BDB007859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007859/BDB007859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007859/BDB007859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007859/BDB007859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007859/BDB007859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184614 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184614 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 2 source records