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BDBM184575

E3L007821
Internal ID: BDB007821
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007821/BDB007821.sdf
Basic Properties
Compound ID
E3L007821
Internal ID
BDB007821
Molecular formula
C21H25ClN4O3
Molecular weight
416.909000
Exact mass
416.161518
XLogP
3.8973
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 505.00000000 nM
2 activity record(s) imported
InChIKey
IFHUXCXCPXUUHR-CYBMUJFWSA-N
SMILES
CCC1(CC)Oc2nc(NC(=O)[C@@H](C)NC)ccc2N(c2ccc(Cl)cc2)C1=O
Aliases
BDBM184575 (preferred) (2R)-N-[1-(4-chlorophenyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-2-(methylamino)propanamide (source_name) BDBM184575 (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:BDBM184575 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:BDBM184575 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM184575 Open - 10.7270/Q2TH8KGK
PubChem CID121225179 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)NC)ccc2N(c2ccc(Cl)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007821/BDB007821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007821/BDB007821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007821/BDB007821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007821/BDB007821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007821/BDB007821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM184575 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM184575 IC50 505 nM Moderate DOI: 10.7270/Q2TH8KGK 1