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Avadomide(CC-122)

E3L066775
Internal ID: LIG001345
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001345/LIG001345.sdf
Basic Properties
Compound ID
E3L066775
Internal ID
LIG001345
Molecular formula
C14H14N4O3
Molecular weight
286.291000
Exact mass
286.106590
XLogP
0.2648
TPSA
107.0800
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 876.00000000 nM
5 activity record(s) imported
InChIKey
RSNPAKAFCAAMBH-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
Avadomide(CC-122) (preferred) Avadomide(CC-122) (synonym) CC-122 (synonym) CC-122(Avadomide) (synonym) Avadomide(CC-122) (source_name) CC-122 (source_name) CC-122(Avadomide) (source_name) BDBM76986 (source_id) MolGlueDB:412 (source_id) MolGlueDB:412 (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:BDBM76986 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM76986 medium
; target=Protein cereblon; DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB412 Open -
BindingDB BDBM76986 Open - 10.7270/Q2G44TFM; 10.1021/acsmedchemlett.0c00440; 10.7270/Q23201CK PMID: 33488967
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM76986 BDBM76986 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001345/LIG001345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001345/LIG001345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001345/LIG001345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001345/LIG001345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001345/LIG001345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM76986 IC50 876 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM76986 IC50 38700 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM76986 IC50 1070 nM Low DOI: 10.7270/Q23201CK 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM76986 Ki 16700 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1