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BDBM184581

E3L007827
Internal ID: BDB007827
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007827/BDB007827.sdf
Basic Properties
Compound ID
E3L007827
Internal ID
BDB007827
Molecular formula
C25H25ClN4O3
Molecular weight
464.953000
Exact mass
464.161518
XLogP
4.3399
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 505.00000000 nM
2 activity record(s) imported
InChIKey
CNEXWMLEGPLCRR-YPHZTSLFSA-N
SMILES
CN[C@@H](C)C(=O)Nc1ccc2c(n1)OC(C)(Cc1ccccc1)C(=O)N2c1cccc(Cl)c1
Aliases
BDBM184581 (preferred) (2S)-N-[3-benzyl-1-(3-chlorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide (source_name) BDBM184581 (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:BDBM184581 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:BDBM184581 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184581 Open - 10.7270/Q2TH8KGK
PubChem CID70981454 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)(Cc1ccccc1)C(=O)N2c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007827/BDB007827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007827/BDB007827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007827/BDB007827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007827/BDB007827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007827/BDB007827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184581 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184581 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1