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BDBM655733

E3L032962
Internal ID: BDB032962
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032962/BDB032962.sdf
Basic Properties
Compound ID
E3L032962
Internal ID
BDB032962
Molecular formula
C20H34N6O4
Molecular weight
422.530000
Exact mass
422.264154
XLogP
1.7027
TPSA
118.4500
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
30 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
LGCCEWRMOZLPRT-UHFFFAOYSA-N
SMILES
CNC(=O)CCCNC(=O)c1nnn2c1CN(C(=O)OCCCCCC(C)C)CC2
Aliases
BDBM655733 (preferred) 6-methylheptyl3-((4-(methylamino)-4-oxobutyl)carbamoyl)-6,7-dihydro-[1,2,3]triazolo[1,5-a]pyrazine-5(4H)-carboxylate (source_name) BDBM655733 (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:BDBM655733 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655733 Open - 10.7270/Q22N56JB
PubChem CID166871734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CCCNC(=O)c1nnn2c1CN(C(=O)OCCCCCC(C)C)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032962/BDB032962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032962/BDB032962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032962/BDB032962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032962/BDB032962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032962/BDB032962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655733 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1