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BDBM59436

E3L003135
Internal ID: BDB003135
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003135/BDB003135.sdf
Basic Properties
Compound ID
E3L003135
Internal ID
BDB003135
Molecular formula
C19H26N4O2S
Molecular weight
374.510000
Exact mass
374.177647
XLogP
2.3155
TPSA
66.3700
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
VKJDZDRYUUBSCY-JQIJEIRASA-N
SMILES
CCN(CC)CCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1
Aliases
BDBM59436 (preferred) N-[(E)-1-[2-(diethylamino)ethylcarbamoyl]-2-(1-methylpyrrol-2-yl)vinyl]thiophene-2-carboxamide (source_name) BDBM59436 (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:BDBM59436 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59436 Open - 10.7270/Q2HD7T4S
PubChem CID5771244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003135/BDB003135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003135/BDB003135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003135/BDB003135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003135/BDB003135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003135/BDB003135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59436 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1