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BDBM240890

E3L011705
Internal ID: BDB011705
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011705/BDB011705.sdf
Basic Properties
Compound ID
E3L011705
Internal ID
BDB011705
Molecular formula
C64H56N14O6
Molecular weight
1117.244000
Exact mass
1116.450726
XLogP
6.6804
TPSA
246.7200
HBA / HBD
12 / 4
Rotatable bonds
14
Heavy atoms / rings
84 / 11
Activity summary
IC50 unknown 1.58000000 nM
2 activity record(s) imported
InChIKey
SQXNCAKESJTANY-UCUXQBEDSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4nn(-c5ccccc5C#N)c5ccccc45)c4ccccc43)cc2)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Aliases
BDBM240890 (preferred) BDBM240890 (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:BDBM240890 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240890 Open - 10.7270/Q2R78D4N
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4nn(-c5ccccc5C#N)c5ccccc45)c4ccccc43)cc2)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011705/BDB011705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011705/BDB011705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011705/BDB011705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011705/BDB011705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011705/BDB011705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240890 IC50 1.58 nM Very high DOI: 10.7270/Q2R78D4N 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240890 IC50 17030 nM Low DOI: 10.7270/Q2R78D4N 1