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BDBM44327

E3L002371
Internal ID: BDB002371
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002371/BDB002371.sdf
Basic Properties
Compound ID
E3L002371
Internal ID
BDB002371
Molecular formula
C28H40N6O5
Molecular weight
540.665000
Exact mass
540.306018
XLogP
2.0698
TPSA
149.6900
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
39 / 2
Activity summary
Ki unknown 1700.00000000 nM
4 activity record(s) imported
InChIKey
NDPUNWNTDHXPHU-OYDLWJJNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1)C(C)C
Aliases
BDBM44327 (preferred) BDBM44327 (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:BDBM44327 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44327 Open - 10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 23743278
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](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002371/BDB002371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002371/BDB002371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002371/BDB002371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002371/BDB002371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002371/BDB002371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44327 IC50 3700 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44327 IC50 25200 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44327 Ki 1700 nM Low DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44327 Ki 9820 nM Low DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1