< Back to small molecule database

BDBM777384

E3L041973
Internal ID: BDB041973
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041973/BDB041973.sdf
Basic Properties
Compound ID
E3L041973
Internal ID
BDB041973
Molecular formula
C10H6N4O2
Molecular weight
214.184000
Exact mass
214.049075
XLogP
-0.2075
TPSA
91.5400
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SGGRKQCEMAIOQM-UHFFFAOYSA-N
SMILES
N#Cc1cn(-c2cccnc2)c(=O)[nH]c1=O
Aliases
BDBM777384 (preferred) 2,4-Dioxo-1-(3-pyridinyl)-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile (source_name) BDBM777384 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM777384 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777384 Open - 10.7270/Q2TX3M4R
PubChem CID2766716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cn(-c2cccnc2)c(=O)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041973/BDB041973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041973/BDB041973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041973/BDB041973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041973/BDB041973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041973/BDB041973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777384 Kd >100000 nM Low DOI: 10.7270/Q2TX3M4R 1