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BDBM298379

E3L013256
Internal ID: BDB013256
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013256/BDB013256.sdf
Basic Properties
Compound ID
E3L013256
Internal ID
BDB013256
Molecular formula
C42H47N7O7
Molecular weight
761.880000
Exact mass
761.353697
XLogP
6.8903
TPSA
178.4000
HBA / HBD
10 / 5
Rotatable bonds
13
Heavy atoms / rings
56 / 6
Activity summary
IC50 unknown 121.00000000 nM
1 activity record(s) imported
InChIKey
OWFCLENUNKNIMY-UHFFFAOYSA-N
SMILES
COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(N)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCOCC1
Aliases
BDBM298379 (preferred) 4-((4-((4-(3-(5-(tert-Butyl)-3-carbamoyl-2-methoxyphenyl)ureido)naphthalen-1-yl)oxy)pyridin-2-yl)amino)-2-methoxy-N-(2-morpholinoethyl)benzamide (source_name) BDBM298379 (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:BDBM298379 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298379 Open - 10.7270/Q2N018WV
PubChem CID121255225 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(C(N)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013256/BDB013256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013256/BDB013256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013256/BDB013256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013256/BDB013256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013256/BDB013256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298379 IC50 121 nM Moderate DOI: 10.7270/Q2N018WV 1