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BDBM50146598

E3L046681
Internal ID: BDB046681
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB046681/BDB046681.sdf
Basic Properties
Compound ID
E3L046681
Internal ID
BDB046681
Molecular formula
C14H16N4O3
Molecular weight
288.307000
Exact mass
288.122240
XLogP
0.0083
TPSA
95.9900
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 7900.00000000 nM
1 activity record(s) imported
InChIKey
KBGZUKXZFDPDRE-UHFFFAOYSA-N
SMILES
CNc1ccccc1C(=O)NCCn1ccc(=O)[nH]c1=O
Aliases
BDBM50146598 (preferred) N-[2-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)ethyl]-2-(methylamino)benzamide (source_name) BDBM50146598 (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:BDBM50146598 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50146598 Open - 10.1021/acs.jmedchem.5b01735 PMID: 26730808
PubChem CID90281951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccccc1C(=O)NCCn1ccc(=O)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046681/BDB046681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046681/BDB046681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046681/BDB046681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046681/BDB046681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046681/BDB046681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50146598 Kd 7900 nM Low DOI: 10.1021/acs.jmedchem.5b01735
PMID: 26730808 		1