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BDBM50240586

E3L049474
Internal ID: BDB049474
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB049474/BDB049474.sdf
Basic Properties
Compound ID
E3L049474
Internal ID
BDB049474
Molecular formula
C45H55N9O5
Molecular weight
801.993000
Exact mass
801.432616
XLogP
3.1349
TPSA
177.7600
HBA / HBD
9 / 5
Rotatable bonds
18
Heavy atoms / rings
59 / 6
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
YEVVNGCYGSNANK-JMGPKLEYSA-N
SMILES
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1
Aliases
BDBM50240586 (preferred) BDBM50240586 (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:BDBM50240586 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50240586 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240586 Open - 10.1016/j.bmcl.2016.08.065; 10.1016/j.bmcl.2017.04.032 PMID: 27578248; 28434765
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049474/BDB049474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049474/BDB049474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049474/BDB049474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049474/BDB049474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049474/BDB049474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50240586 IC50 1.1 nM Very high DOI: 10.1016/j.bmcl.2017.04.032
PMID: 28434765 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50240586 IC50 91 nM High DOI: 10.1016/j.bmcl.2016.08.065
PMID: 27578248 		1