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BDBM242671

E3L011827
Internal ID: BDB011827
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011827/BDB011827.sdf
Basic Properties
Compound ID
E3L011827
Internal ID
BDB011827
Molecular formula
C33H32N6O3
Molecular weight
560.658000
Exact mass
560.253589
XLogP
4.3108
TPSA
110.4300
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
NPFATMHUIZPLQQ-KMRXNPHXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3cn[nH]c3c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM242671 (preferred) (2S)-N-[(3S)-1-(1H-indazole-6-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242671 (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:BDBM242671 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242671 Open - 10.7270/Q2W097X3
PubChem CID122531434 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)c2ccc3cn[nH]c3c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011827/BDB011827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011827/BDB011827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011827/BDB011827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011827/BDB011827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011827/BDB011827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242671 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242671 IC50 18 nM High DOI: 10.7270/Q2W097X3 1