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BDBM243171

E3L012004
Internal ID: BDB012004
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB012004/BDB012004.sdf
Basic Properties
Compound ID
E3L012004
Internal ID
BDB012004
Molecular formula
C32H30N4O7
Molecular weight
582.613000
Exact mass
582.211449
XLogP
3.0298
TPSA
152.2500
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 213.00000000 nM
2 activity record(s) imported
InChIKey
HVVSZNGOPOXPIZ-BVZFJXPGSA-N
SMILES
COc1ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)N)CN(C(=O)c4ccc(C(C)=O)cc4)c4ccccc43)cc(=O)oc2c1
Aliases
BDBM243171 (preferred) (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide (source_name) BDBM243171 (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:BDBM243171 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243171 Open - 10.7270/Q2W097X3
PubChem CID118076759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)N)CN(C(=O)c4ccc(C(C)=O)cc4)c4ccccc43)cc(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012004/BDB012004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012004/BDB012004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012004/BDB012004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012004/BDB012004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012004/BDB012004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243171 IC50 213 nM Moderate DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243171 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1