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BDBM213402

E3L008765
Internal ID: BDB008765
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB008765/BDB008765.sdf
Basic Properties
Compound ID
E3L008765
Internal ID
BDB008765
Molecular formula
C30H30N8O
Molecular weight
518.625000
Exact mass
518.254258
XLogP
4.3167
TPSA
110.5100
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
GEJGWYOHCBQTRW-UHFFFAOYSA-N
SMILES
CCNC(CC)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc3c(C)nccc3c2)n1
Aliases
BDBM213402 (preferred) N-(4-{1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}-6-[2-(1-methylisoquinolin-6-yl)ethynyl]pyridin-2-yl)-2-(ethylamino)butanamide (source_name) BDBM213402 (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:BDBM213402 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM213402 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213402 Open - 10.7270/Q2JM28G4
PubChem CID117902529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(CC)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc3c(C)nccc3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008765/BDB008765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008765/BDB008765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008765/BDB008765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008765/BDB008765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008765/BDB008765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM213402 IC50 6 nM Very high DOI: 10.7270/Q2JM28G4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM213402 IC50 2879 nM Low DOI: 10.7270/Q2JM28G4 1