< Back to small molecule database

BDBM156053

E3L006919
Internal ID: BDB006919
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006919/BDB006919.sdf
Basic Properties
Compound ID
E3L006919
Internal ID
BDB006919
Molecular formula
C33H41N5O3
Molecular weight
555.723000
Exact mass
555.320940
XLogP
3.2440
TPSA
78.0100
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
BJMFWDSENUKNTE-WIPBKKOOSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(COCc3ccccc3)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1
Aliases
BDBM156053 (preferred) (2R,5R)-1-[2-[6-benzyl-3-methyl-3-(phenylmethoxymethyl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide (source_name) BDBM156053 (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:BDBM156053 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156053 Open - 10.7270/Q23T9FXQ
PubChem CID90232169 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)(COCc3ccccc3)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006919/BDB006919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006919/BDB006919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006919/BDB006919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006919/BDB006919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006919/BDB006919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156053 IC50 85 nM High DOI: 10.7270/Q23T9FXQ 1