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BDBM155972

E3L006844
Internal ID: BDB006844
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006844/BDB006844.sdf
Basic Properties
Compound ID
E3L006844
Internal ID
BDB006844
Molecular formula
C27H33ClN4O3
Molecular weight
497.039000
Exact mass
496.224119
XLogP
3.6507
TPSA
65.1200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
SCDNUCIMDRNQQS-HXUWFJFHSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC3(CCN(C(=O)OCc4ccccc4)CC3)c3ccc(Cl)cc32)CCN1
Aliases
BDBM155972 (preferred) benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (source_name) BDBM155972 (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:BDBM155972 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:BDBM155972 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155972 Open - 10.7270/Q23T9FXQ
PubChem CID90232421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC3(CCN(C(=O)OCc4ccccc4)CC3)c3ccc(Cl)cc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006844/BDB006844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006844/BDB006844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006844/BDB006844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006844/BDB006844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006844/BDB006844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155972 IC50 11000 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155972 IC50 18000 nM Low DOI: 10.7270/Q23T9FXQ 1