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BDBM156120

E3L006983
Internal ID: BDB006983
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006983/BDB006983.sdf
Basic Properties
Compound ID
E3L006983
Internal ID
BDB006983
Molecular formula
C27H33FN6O
Molecular weight
476.600000
Exact mass
476.269988
XLogP
2.9947
TPSA
66.2900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
DBBWHLURUBJFKY-AUSIDOKSSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](Cn2cc(F)cn2)CN1
Aliases
BDBM156120 (preferred) 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-2-[(4-fluoropyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156120 (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:BDBM156120 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156120 Open - 10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.6b01877 PMID: 28492317
PubChem CID90232067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](Cn2cc(F)cn2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006983/BDB006983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006983/BDB006983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006983/BDB006983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006983/BDB006983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006983/BDB006983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156120 IC50 110 nM Moderate DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156120 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.6b01877
PMID: 28492317 		1