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BDBM242666

E3L011822
Internal ID: BDB011822
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011822/BDB011822.sdf
Basic Properties
Compound ID
E3L011822
Internal ID
BDB011822
Molecular formula
C31H31N5O4
Molecular weight
537.620000
Exact mass
537.237604
XLogP
3.4562
TPSA
130.9900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
OLTFAVQZOZOOLQ-DFBJGRDBSA-N
SMILES
COc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N)CN(C(=O)c2ccc(N)cc2)c2ccccc21
Aliases
BDBM242666 (preferred) (S)-2-amino-N-((S)-5-(4-aminobenzoyl)-1-((2-methoxynaphthalen-1-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)propanamide (source_name) BDBM242666 (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:BDBM242666 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242666 Open - 10.7270/Q2W097X3
PubChem CID118076749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N)CN(C(=O)c2ccc(N)cc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011822/BDB011822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011822/BDB011822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011822/BDB011822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011822/BDB011822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011822/BDB011822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242666 IC50 23570 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242666 IC50 7 nM Very high DOI: 10.7270/Q2W097X3 1