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Anticancer agent 128

E3L063612
Internal ID: BDB063612
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB063612/BDB063612.sdf
Basic Properties
Compound ID
E3L063612
Internal ID
BDB063612
Molecular formula
C26H38N4O4
Molecular weight
470.614000
Exact mass
470.289306
XLogP
2.1597
TPSA
110.7700
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 8.40000000 nM
6 activity record(s) imported
InChIKey
PDXPGFKIBOLVGG-HXGJMTJLSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1
Aliases
BDBM50622536 (preferred) Anticancer agent 128 (source_name) BDBM50622536 (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:BDBM50622536 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622536 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622536 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622536 Open - 10.1021/acs.jmedchem.3c00467 PMID: 37262387
PubChem CID170901921 Open -
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)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(O)cccc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063612/BDB063612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063612/BDB063612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063612/BDB063612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063612/BDB063612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063612/BDB063612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50622536 IC50 17 nM High DOI: 10.1021/acs.jmedchem.3c00467
PMID: 37262387 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50622536 IC50 19 nM High DOI: 10.1021/acs.jmedchem.3c00467
PMID: 37262387 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50622536 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.3c00467
PMID: 37262387 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50622536 IC50 8.4 nM Very high DOI: 10.1021/acs.jmedchem.3c00467
PMID: 37262387 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50622536 IC50 27 nM High DOI: 10.1021/acs.jmedchem.3c00467
PMID: 37262387 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50622536 IC50 25 nM High DOI: 10.1021/acs.jmedchem.3c00467
PMID: 37262387 		1