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BDBM243135

E3L011971
Internal ID: BDB011971
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011971/BDB011971.sdf
Basic Properties
Compound ID
E3L011971
Internal ID
BDB011971
Molecular formula
C37H40N4O4
Molecular weight
604.751000
Exact mass
604.304956
XLogP
5.8074
TPSA
98.8200
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
KDASHTNQMDAKAR-FKAPRUDGSA-N
SMILES
CCCCC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc32)cc1
Aliases
BDBM243135 (preferred) BDBM243135 (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:BDBM243135 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243135 Open - 10.7270/Q2W097X3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011971/BDB011971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011971/BDB011971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011971/BDB011971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011971/BDB011971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011971/BDB011971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243135 IC50 100 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243135 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1