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BDBM37302

E3L001964
Internal ID: BDB001964
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001964/BDB001964.sdf
Basic Properties
Compound ID
E3L001964
Internal ID
BDB001964
Molecular formula
C24H21ClN4O3
Molecular weight
448.910000
Exact mass
448.130218
XLogP
4.9077
TPSA
82.1800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
RPMGRWSWGYXZOA-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)noc1-2
Aliases
BDBM37302 (preferred) N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-7-methoxy-4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxamide (source_name) BDBM37302 (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:BDBM37302 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM37302 Open - 10.7270/Q2HD7T4S
PubChem CID3242904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)noc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001964/BDB001964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001964/BDB001964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001964/BDB001964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001964/BDB001964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001964/BDB001964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM37302 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1