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BDBM50627130

E3L063805
Internal ID: BDB063805
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063805/BDB063805.sdf
Basic Properties
Compound ID
E3L063805
Internal ID
BDB063805
Molecular formula
C16H15ClN2O
Molecular weight
286.762000
Exact mass
286.087291
XLogP
3.9768
TPSA
47.6100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
YHXWMEXRFSXVKK-UHFFFAOYSA-N
SMILES
NC1=NCC(c2cccc(Oc3ccc(Cl)cc3)c2)C1
Aliases
BDBM50627130 (preferred) 3-[3-(4-chlorophenoxy)phenyl]-3,4-dihydro-2H-pyrrol-5-amine (source_name) BDBM50627130 (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:BDBM50627130 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627130 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID172458763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1=NCC(c2cccc(Oc3ccc(Cl)cc3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063805/BDB063805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063805/BDB063805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063805/BDB063805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063805/BDB063805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063805/BDB063805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627130 Kd >500000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627130 Kd >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1