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BDBM298384

E3L013261
Internal ID: BDB013261
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013261/BDB013261.sdf
Basic Properties
Compound ID
E3L013261
Internal ID
BDB013261
Molecular formula
C41H45N7O7S
Molecular weight
779.920000
Exact mass
779.310118
XLogP
7.6750
TPSA
176.1700
HBA / HBD
11 / 4
Rotatable bonds
13
Heavy atoms / rings
56 / 6
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
AJJZMNCMJRGQGR-UHFFFAOYSA-N
SMILES
COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(OCCN5CCOCC5)c(C#N)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
Aliases
BDBM298384 (preferred) N-(5-(tert-Butyl)-3-(3-(4-((2-((3-cyano-4-(2-morpholinoethoxy)phenyl)amino)pyridin-4-yl)oxy)naphthalen-1-yl)ureido)-2-methoxyphenyl)methanesulfonamide (source_name) BDBM298384 (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:BDBM298384 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298384 Open - 10.7270/Q2N018WV
PubChem CID121255480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(OCCN5CCOCC5)c(C#N)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013261/BDB013261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013261/BDB013261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013261/BDB013261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013261/BDB013261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013261/BDB013261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298384 IC50 197 nM Moderate DOI: 10.7270/Q2N018WV 1