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BDBM13185

E3L000183
Internal ID: BDB000183
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000183/BDB000183.sdf
Basic Properties
Compound ID
E3L000183
Internal ID
BDB000183
Molecular formula
C17H24N4O
Molecular weight
300.406000
Exact mass
300.195011
XLogP
2.5199
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
HAPAZDKFFVFQSG-LBPRGKRZSA-N
SMILES
Cc1cc(C)c(Cc2[nH]c(NC(=O)[C@H](C)N)nc2C)c(C)c1
Aliases
BDBM13185 (preferred) (2S)-2-amino-N-{5-methyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-imidazol-2-yl}propanamide (source_name) BDBM13185 (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:BDBM13185 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13185 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(Cc2[nH]c(NC(=O)[C@H](C)N)nc2C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000183/BDB000183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000183/BDB000183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000183/BDB000183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000183/BDB000183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000183/BDB000183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13185 Kd 2000 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1