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LIG000430

E3L065860
Internal ID: LIG000430
E3-ligand related Activity data available Local docking-ready structure
Dock with Q66K64 Dock with Q9Y4B6
Structure
/e3_file/ligand_db/generated/LIG000430/LIG000430.sdf
Basic Properties
Compound ID
E3L065860
Internal ID
LIG000430
Molecular formula
C28H35ClN6O
Molecular weight
507.082000
Exact mass
506.256087
XLogP
4.5725
TPSA
87.3800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
GGEKTDCCHNVLNE-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCCC4)nc3c2)CC1
Aliases
BDBM50627140 (source_id) e3_ligand:106 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627140 medium
; target=DDB1- and CUL4-associated factor 15
Q9Y4B6 DCAF1;KIAA0800;RIP;VPRBP
DDB1- and CUL4-associated factor 1		 direct_binder e3_ligand Yes Yes medium e3_ligand:106 high
DCAF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 106 Open -
BindingDB BDBM50627140 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
BindingDB
Related evidence		 BDBM50627138 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
high_similarity_chiral_candidate; Tanimoto 0.984127
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50627140 BDBM50627140 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
BindingDB:BDBM50627138 BDBM50627138 high_similarity_chiral_candidate keep_bindingdb_high_similarity_candidate 0.984127
chiral 0.984127 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCCC4)nc3c2)CC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000430/LIG000430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000430/LIG000430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000430/LIG000430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000430/LIG000430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000430/LIG000430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627140 Kd 31 nM High DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1