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BDBM156163

E3L007016
Internal ID: BDB007016
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007016/BDB007016.sdf
Basic Properties
Compound ID
E3L007016
Internal ID
BDB007016
Molecular formula
C24H36F3N5O
Molecular weight
467.580000
Exact mass
467.287195
XLogP
2.9137
TPSA
51.7100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
BAMMUPBFLADLLJ-KZNAEPCWSA-N
SMILES
CCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1
Aliases
BDBM156163 (preferred) 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156163 (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:BDBM156163 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:BDBM156163 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156163 Open - 10.7270/Q23T9FXQ
PubChem CID90231955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007016/BDB007016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007016/BDB007016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007016/BDB007016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007016/BDB007016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007016/BDB007016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156163 IC50 24 nM High DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156163 IC50 82 nM High DOI: 10.7270/Q23T9FXQ 1