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BDBM156202

E3L007040
Internal ID: BDB007040
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007040/BDB007040.sdf
Basic Properties
Compound ID
E3L007040
Internal ID
BDB007040
Molecular formula
C25H39F2N5O2
Molecular weight
479.616000
Exact mass
479.307182
XLogP
2.5906
TPSA
60.9400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
VQBVIWCUEATAKI-MISYRCLQSA-N
SMILES
CC[C@@H]1COCCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(C(C)(F)F)cc21
Aliases
BDBM156202 (preferred) 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156202 (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:BDBM156202 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:BDBM156202 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156202 Open - 10.7270/Q23T9FXQ
PubChem CID90232425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1COCCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(C(C)(F)F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007040/BDB007040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007040/BDB007040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007040/BDB007040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007040/BDB007040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007040/BDB007040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156202 IC50 17 nM High DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156202 IC50 50 nM High DOI: 10.7270/Q23T9FXQ 1