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BDBM38667

E3L001972
Internal ID: BDB001972
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001972/BDB001972.sdf
Basic Properties
Compound ID
E3L001972
Internal ID
BDB001972
Molecular formula
C16H13NO3
Molecular weight
267.284000
Exact mass
267.089543
XLogP
2.4683
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 28250.00000000 nM
4 activity record(s) imported
InChIKey
PNOHRUSRGMQJPS-CQSZACIVSA-N
SMILES
O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
Aliases
BDBM38667 (preferred) (2R)-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)ethanoic acid (source_name) BDBM38667 (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:BDBM38667 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38667 Open - 10.7270/Q24B2ZPM; 10.7270/Q2610XRV; 10.7270/Q2HD7T4S
PubChem CID5308032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001972/BDB001972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001972/BDB001972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001972/BDB001972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001972/BDB001972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001972/BDB001972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM38667 IC50 28250 nM Low DOI: 10.7270/Q2HD7T4S 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM38667 IC50 65557 nM Low DOI: 10.7270/Q24B2ZPM 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM38667 IC50 >200000 nM Low DOI: 10.7270/Q2610XRV 1