< Back to small molecule database

BDBM242822

E3L011878
Internal ID: BDB011878
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011878/BDB011878.sdf
Basic Properties
Compound ID
E3L011878
Internal ID
BDB011878
Molecular formula
C30H36N4O5
Molecular weight
532.641000
Exact mass
532.268570
XLogP
3.2459
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
UFQKCWATIVDCEZ-JVAKCPTJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)CCOC)[C@H]1C
Aliases
BDBM242822 (preferred) (2S)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-5-(3-methoxypropanoyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242822 (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:BDBM242822 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242822 Open - 10.7270/Q2736PT4
PubChem CID73426107 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]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)CCOC)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011878/BDB011878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011878/BDB011878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011878/BDB011878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011878/BDB011878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011878/BDB011878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242822 IC50 26610 nM Low DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242822 IC50 12 nM High DOI: 10.7270/Q2736PT4 1