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BDBM156135

E3L006992
Internal ID: BDB006992
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006992/BDB006992.sdf
Basic Properties
Compound ID
E3L006992
Internal ID
BDB006992
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 11.00000000 nM
1 activity record(s) imported
InChIKey
FGYXWHPIMSKBCD-QWFCFKBJSA-N
SMILES
CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C)CC2(C)C
Aliases
BDBM156135 (preferred) 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (source_name) BDBM156135 (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:BDBM156135 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156135 Open - 10.7270/Q23T9FXQ
PubChem CID90232252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C)CC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006992/BDB006992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006992/BDB006992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006992/BDB006992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006992/BDB006992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006992/BDB006992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156135 IC50 11 nM High DOI: 10.7270/Q23T9FXQ 1