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BDBM50450056

E3L056709
Internal ID: BDB056709
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB056709/BDB056709.sdf
Basic Properties
Compound ID
E3L056709
Internal ID
BDB056709
Molecular formula
C30H42FN5O3
Molecular weight
539.696000
Exact mass
539.327168
XLogP
2.6981
TPSA
81.1700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.50000000 nM
2 activity record(s) imported
InChIKey
MVQVBQBVVYPBCQ-DTRJGPSISA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Aliases
BDBM50450056 (preferred) BDBM50450056 (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:BDBM50450056 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:BDBM50450056 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450056 Open - 10.1021/acs.jmedchem.8b00900 PMID: 30091600
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056709/BDB056709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056709/BDB056709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056709/BDB056709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056709/BDB056709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056709/BDB056709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50450056 IC50 3.5 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50450056 IC50 7.4 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1