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BDBM243169

E3L012002
Internal ID: BDB012002
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB012002/BDB012002.sdf
Basic Properties
Compound ID
E3L012002
Internal ID
BDB012002
Molecular formula
C34H31F3N4O5
Molecular weight
632.639000
Exact mass
632.224655
XLogP
5.0091
TPSA
122.0400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
PCLCZNAVFJDVBZ-DCFHFQCYSA-N
SMILES
CC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OCC(F)(F)F)ccc4ccccc34)c3ccccc32)cc1
Aliases
BDBM243169 (preferred) (2S)-N-[(3S)-1-(4-acetylbenzoyl)-4-oxo-5-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide (source_name) BDBM243169 (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:BDBM243169 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243169 Open - 10.7270/Q2W097X3
PubChem CID118076800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OCC(F)(F)F)ccc4ccccc34)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012002/BDB012002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012002/BDB012002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012002/BDB012002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012002/BDB012002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012002/BDB012002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243169 IC50 30310 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243169 IC50 20 nM High DOI: 10.7270/Q2W097X3 1