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BDBM50441803

E3L056339
Internal ID: BDB056339
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056339/BDB056339.sdf
Basic Properties
Compound ID
E3L056339
Internal ID
BDB056339
Molecular formula
C24H26N4O2
Molecular weight
402.498000
Exact mass
402.205576
XLogP
2.8912
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4388.00000000 nM
4 activity record(s) imported
InChIKey
PVVQVXNDKFTIGZ-KKSFZXQISA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O
Aliases
BDBM50441803 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM50441803 (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:BDBM50441803 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441803 Open - 10.7270/Q2W097X3; 10.1021/jm400732v PMID: 24093940
PubChem CID72713606 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]1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056339/BDB056339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056339/BDB056339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056339/BDB056339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056339/BDB056339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056339/BDB056339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441803 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441803 IC50 4390 nM Low DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441803 IC50 >54800 nM Low DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441803 IC50 4388 nM Low DOI: 10.7270/Q2W097X3 1