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Sgc-ubd253N

E3L064044
Internal ID: BDB064044
Activity data available Local docking-ready structure
Dock with Q7Z569
Structure
/e3_file/ligand_db/generated/BDB064044/BDB064044.sdf
Basic Properties
Compound ID
E3L064044
Internal ID
BDB064044
Molecular formula
C22H22ClN3O5
Molecular weight
443.887000
Exact mass
443.124798
XLogP
2.7343
TPSA
101.7300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 92000.00000000 nM
1 activity record(s) imported
InChIKey
KICWUCVHRSAASF-UHFFFAOYSA-N
SMILES
COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
Aliases
BDBM50627660 (preferred) Sgc-ubd253N (source_name) BDBM50627660 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q7Z569 BRAP;RNF52
BRCA1-associated protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627660 medium
; target=BRCA1-associated protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627660 Open - 10.1021/acs.jmedchem.3c00314 PMID: 37499118
PubChem CID164946805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064044/BDB064044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064044/BDB064044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064044/BDB064044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064044/BDB064044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064044/BDB064044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated protein
Q7Z569
E3 ligase component 		BindingDB:BDBM50627660 Kd 92000 nM Low DOI: 10.1021/acs.jmedchem.3c00314
PMID: 37499118 		1