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BDBM50364488

E3L054094
Internal ID: BDB054094
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054094/BDB054094.sdf
Basic Properties
Compound ID
E3L054094
Internal ID
BDB054094
Molecular formula
C22H37N5O2
Molecular weight
403.571000
Exact mass
403.294725
XLogP
1.3435
TPSA
86.3600
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
EC50 > 370.00000000 nM
2 activity record(s) imported
InChIKey
QHBDOQQBLXFBQV-YTQUADARSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccncc2)C1)C(C)(C)C
Aliases
BDBM50364488 (preferred) (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide (source_name) BDBM50364488 (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:BDBM50364488 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364488 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57401197 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(CCc2ccncc2)C1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054094/BDB054094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054094/BDB054094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054094/BDB054094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054094/BDB054094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054094/BDB054094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364488 IC50 593 nM Moderate DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364488 EC50 >370 nM Uncertain DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1