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BDBM156110

E3L006973
Internal ID: BDB006973
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006973/BDB006973.sdf
Basic Properties
Compound ID
E3L006973
Internal ID
BDB006973
Molecular formula
C29H32N6O
Molecular weight
480.616000
Exact mass
480.263760
XLogP
2.8089
TPSA
77.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
IKYKVDPBZRTUSH-PXDATVDWSA-N
SMILES
Cc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(C#N)cc32)c1
Aliases
BDBM156110 (preferred) 1'-[2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]acetyl]spiro[1,3-dihydroindene-2,3'-2H-indole]-6'-carbonitrile (source_name) BDBM156110 (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:BDBM156110 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:BDBM156110 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156110 Open - 10.7270/Q23T9FXQ
PubChem CID90251822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(C#N)cc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006973/BDB006973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006973/BDB006973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006973/BDB006973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006973/BDB006973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006973/BDB006973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156110 IC50 110 nM Moderate DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156110 IC50 60 nM High DOI: 10.7270/Q23T9FXQ 1