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BDBM156147

E3L007002
Internal ID: BDB007002
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB007002/BDB007002.sdf
Basic Properties
Compound ID
E3L007002
Internal ID
BDB007002
Molecular formula
C24H35F2N5O2
Molecular weight
463.573000
Exact mass
463.275882
XLogP
2.4923
TPSA
68.7800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
NJGMIUUTGCIICK-IAGOWNOFSA-N
SMILES
CCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O
Aliases
BDBM156147 (preferred) 1-[[(2R,5R)-1-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (source_name) BDBM156147 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156147 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156147 Open - 10.7270/Q23T9FXQ
PubChem CID90232042 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]1CN1CCCC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007002/BDB007002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007002/BDB007002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007002/BDB007002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007002/BDB007002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007002/BDB007002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156147 IC50 23 nM High DOI: 10.7270/Q23T9FXQ 1