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BDBM50465594

E3L057260
Internal ID: BDB057260
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057260/BDB057260.sdf
Basic Properties
Compound ID
E3L057260
Internal ID
BDB057260
Molecular formula
C22H22N4O
Molecular weight
358.445000
Exact mass
358.179361
XLogP
3.6170
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
Ki unknown 33.00000000 nM
4 activity record(s) imported
InChIKey
YKUGUWMZBHIDFR-LJQANCHMSA-N
SMILES
Cc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccn1
Aliases
BDBM50465594 (preferred) N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2-methylpyridine-4-carboxamide (source_name) BDBM50465594 (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:BDBM50465594 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465594 Open - 10.7270/Q2319Z71; 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID138470404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057260/BDB057260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057260/BDB057260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057260/BDB057260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057260/BDB057260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057260/BDB057260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465594 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465594 Ki 33 nM High DOI: 10.7270/Q2319Z71 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465594 Ki 65 nM High DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465594 Ki 182 nM Moderate DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1