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BDBM59343

E3L003042
Internal ID: BDB003042
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003042/BDB003042.sdf
Basic Properties
Compound ID
E3L003042
Internal ID
BDB003042
Molecular formula
C18H15N5O
Molecular weight
317.352000
Exact mass
317.127660
XLogP
3.0772
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZARVOCUCXXPXPA-UHFFFAOYSA-N
SMILES
Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1
Aliases
BDBM59343 (preferred) N-(1,7-dimethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide (source_name) BDBM59343 (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:BDBM59343 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59343 Open - 10.7270/Q2HD7T4S
PubChem CID665114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003042/BDB003042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003042/BDB003042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003042/BDB003042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003042/BDB003042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003042/BDB003042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59343 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1