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BDBM50465577

E3L057243
Internal ID: BDB057243
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057243/BDB057243.sdf
Basic Properties
Compound ID
E3L057243
Internal ID
BDB057243
Molecular formula
C26H29N3O3
Molecular weight
431.536000
Exact mass
431.220892
XLogP
4.5659
TPSA
56.5900
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 1460.00000000 nM
1 activity record(s) imported
InChIKey
AJNBKDGZXWYQNH-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)N(Cc2cc(OC)cc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1
Aliases
BDBM50465577 (preferred) N-(cyclopropylmethyl)-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-5-methoxyphenyl]methyl]-3-methoxybenzamide (source_name) BDBM50465577 (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:BDBM50465577 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465577 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)N(Cc2cc(OC)cc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057243/BDB057243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057243/BDB057243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057243/BDB057243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057243/BDB057243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057243/BDB057243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465577 Ki 1460 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1