< Back to small molecule database

BDBM575298

E3L027973
Internal ID: BDB027973
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027973/BDB027973.sdf
Basic Properties
Compound ID
E3L027973
Internal ID
BDB027973
Molecular formula
C14H17N5O4
Molecular weight
319.321000
Exact mass
319.128054
XLogP
0.7551
TPSA
126.1100
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 2
Activity summary
Kd > 100000.00000000 nM
4 activity record(s) imported
InChIKey
RKQCQEVFCRENRM-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)n1cc(C#N)c(NC2CCC(=O)NC2=O)n1
Aliases
BDBM575298 (preferred) Tert-butyl 4-cyano-3-[(2,6-dioxopiperidin-3-yl)amino]pyrazole-1-carboxylate (source_name) BDBM575298 (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:BDBM575298 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575298 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575298 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)n1cc(C#N)c(NC2CCC(=O)NC2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027973/BDB027973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027973/BDB027973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027973/BDB027973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027973/BDB027973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027973/BDB027973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575298 Kd >100000 nM Low DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575298 Kd >100000 nM Low DOI: 10.7270/Q2H1357Z 2 source records