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BDBM59419

E3L003118
Internal ID: BDB003118
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003118/BDB003118.sdf
Basic Properties
Compound ID
E3L003118
Internal ID
BDB003118
Molecular formula
C22H21N3O
Molecular weight
343.430000
Exact mass
343.168462
XLogP
4.5691
TPSA
68.6800
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CRALVCOOXRQCDE-PDGQHHTCSA-N
SMILES
Cc1ccc(C(C)NC(=O)/C(C#N)=C\c2c(C)[nH]c3ccccc23)cc1
Aliases
BDBM59419 (preferred) 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[1-(4-methylphenyl)ethyl]acrylamide (source_name) BDBM59419 (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:BDBM59419 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59419 Open - 10.7270/Q2HD7T4S
PubChem CID11838389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(C)NC(=O)/C(C#N)=C\c2c(C)[nH]c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003118/BDB003118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003118/BDB003118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003118/BDB003118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003118/BDB003118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003118/BDB003118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59419 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1