< Back to small molecule database

BDBM242783

E3L011839
Internal ID: BDB011839
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011839/BDB011839.sdf
Basic Properties
Compound ID
E3L011839
Internal ID
BDB011839
Molecular formula
C35H35BrN4O5
Molecular weight
671.592000
Exact mass
670.179082
XLogP
5.4883
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
PUOMKIKLDBHALP-XTTQDGHVSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)[C@H]1C
Aliases
BDBM242783 (preferred) (2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242783 (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:BDBM242783 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242783 Open - 10.7270/Q2736PT4
PubChem CID73388485 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)ccc3c(Br)cccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011839/BDB011839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011839/BDB011839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011839/BDB011839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011839/BDB011839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011839/BDB011839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242783 IC50 3 nM Very high DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242783 IC50 16040 nM Low DOI: 10.7270/Q2736PT4 1