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BDBM50364500

E3L054106
Internal ID: BDB054106
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054106/BDB054106.sdf
Basic Properties
Compound ID
E3L054106
Internal ID
BDB054106
Molecular formula
C25H39FN4O2
Molecular weight
446.611000
Exact mass
446.305705
XLogP
2.6218
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
IELLGYJMVPHBIT-TZYHBYERSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCCCC1
Aliases
BDBM50364500 (preferred) (2S)-N-[(1S)-1-cyclohexyl-2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide (source_name) BDBM50364500 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50364500 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364500 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57394211 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)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054106/BDB054106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054106/BDB054106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054106/BDB054106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054106/BDB054106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054106/BDB054106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364500 IC50 18 nM High DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364500 EC50 58 nM High DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1