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CC-90009

E3L066633
Internal ID: LIG001203
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001203/LIG001203.sdf
Basic Properties
Compound ID
E3L066633
Internal ID
LIG001203
Molecular formula
C22H18ClF2N3O4
Molecular weight
461.852000
Exact mass
461.095390
XLogP
2.5092
TPSA
95.5800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PWBHUSLMHZLGRN-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
Aliases
CC-90009 (preferred) CC-90009 (synonym) CC-90009 (source_name) BDBM50557457 (source_id) MolGlueDB:1179 (source_id) MolGlueDB:1179 (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:BDBM50557457 medium
; target=DNA-binding protein Ikaros
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1179 Open -
BindingDB BDBM50557457 Open - 10.1021/acs.jmedchem.0c01489 PMID: 33591756
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50557457 BDBM50557457 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 O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001203/LIG001203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001203/LIG001203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001203/LIG001203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001203/LIG001203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001203/LIG001203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA-binding protein Ikaros
Q13422
Neo-substrate 		BindingDB:BDBM50557457 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.0c01489
PMID: 33591756 		1