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BDBM243195

E3L012016
Internal ID: BDB012016
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB012016/BDB012016.sdf
Basic Properties
Compound ID
E3L012016
Internal ID
BDB012016
Molecular formula
C28H30N8O3
Molecular weight
526.601000
Exact mass
526.244087
XLogP
1.8765
TPSA
136.2100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 71.00000000 nM
2 activity record(s) imported
InChIKey
NIRXVIXPZGSIQY-AVRDEDQJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2nnn[nH]2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM243195 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-[2-(2H-tetrazol-5-yl)acetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM243195 (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:BDBM243195 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243195 Open - 10.7270/Q2W097X3
PubChem CID118077183 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]1CN(C(=O)Cc2nnn[nH]2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012016/BDB012016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012016/BDB012016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012016/BDB012016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012016/BDB012016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012016/BDB012016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243195 IC50 38810 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243195 IC50 71 nM High DOI: 10.7270/Q2W097X3 1