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BDBM655731

E3L032960
Internal ID: BDB032960
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032960/BDB032960.sdf
Basic Properties
Compound ID
E3L032960
Internal ID
BDB032960
Molecular formula
C21H27N5O
Molecular weight
365.481000
Exact mass
365.221560
XLogP
3.0836
TPSA
65.9500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
RJLSFOYPHGEQSV-UHFFFAOYSA-N
SMILES
CC(C)C(=O)NCCC1CN(Cc2cccc3[nH]ccc23)Cc2ccnn21
Aliases
BDBM655731 (preferred) N-(2-(5-((1H-indol-4-yl)methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-7-yl)ethyl)isobutyramide (source_name) BDBM655731 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM655731 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655731 Open - 10.7270/Q22N56JB
PubChem CID131660395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)NCCC1CN(Cc2cccc3[nH]ccc23)Cc2ccnn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032960/BDB032960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032960/BDB032960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032960/BDB032960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032960/BDB032960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032960/BDB032960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655731 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1