< Back to small molecule database

BDBM733773

E3L036841
Internal ID: BDB036841
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036841/BDB036841.sdf
Basic Properties
Compound ID
E3L036841
Internal ID
BDB036841
Molecular formula
C17H18N4O3
Molecular weight
326.356000
Exact mass
326.137890
XLogP
1.0579
TPSA
84.3000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
VAJRQDRHSGDUHD-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)N(C)C2CCC(=O)NC2=O)nn1-c1ccccc1
Aliases
BDBM733773 (preferred) N-(2,6-dioxo-3-piperidinyl)-N,5-dimethyl-1-phenyl-1H-Pyrazole-3-carboxamide (source_name) BDBM733773 (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:BDBM733773 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733773 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733773 Open - 10.7270/Q2FN1BRK
PubChem CID132135536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)N(C)C2CCC(=O)NC2=O)nn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036841/BDB036841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036841/BDB036841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036841/BDB036841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036841/BDB036841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036841/BDB036841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733773 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records