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BDBM255476

E3L012075
Internal ID: BDB012075
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB012075/BDB012075.sdf
Basic Properties
Compound ID
E3L012075
Internal ID
BDB012075
Molecular formula
C36H37N5O8S
Molecular weight
699.786000
Exact mass
699.236284
XLogP
7.7991
TPSA
177.2100
HBA / HBD
9 / 5
Rotatable bonds
11
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
QFXFIEVXAUEHEV-UHFFFAOYSA-N
SMILES
COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)O
Aliases
BDBM255476 (preferred) 4-((4-((4-(3-(5-(Tert-butyl)-2-methoxy-3-(methylsulfonamido)phenyl)ureido)naphthalen-1-yl)oxy)pyridin-2-yl)amino)-2-methoxybenzoic acid (source_name) BDBM255476 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM255476 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM255476 Open - 10.7270/Q2N018WV
PubChem CID121249201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012075/BDB012075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012075/BDB012075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012075/BDB012075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012075/BDB012075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012075/BDB012075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM255476 IC50 11 nM High DOI: 10.7270/Q2N018WV 1