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BDBM50608083

E3L063008
Internal ID: BDB063008
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063008/BDB063008.sdf
Basic Properties
Compound ID
E3L063008
Internal ID
BDB063008
Molecular formula
C12H15Cl2N3O
Molecular weight
288.178000
Exact mass
287.059217
XLogP
2.3111
TPSA
45.6500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 66000.00000000 nM
1 activity record(s) imported
InChIKey
XIKGAVKOOOYGIY-UHFFFAOYSA-N
SMILES
Clc1ccc(OCCCNC2=NCCN2)c(Cl)c1
Aliases
BDBM50608083 (preferred) N-[3-(2,4-dichlorophenoxy)propyl]-4,5-dihydro-1H-imidazol-2-amine (source_name) BDBM50608083 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50608083 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608083 Open - 10.7270/Q2HQ444G PMID: 34591474
PubChem CID53593645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(OCCCNC2=NCCN2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063008/BDB063008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063008/BDB063008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063008/BDB063008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063008/BDB063008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063008/BDB063008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50608083 Kd 66000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1