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MLL1-WDR5 blocker DDO-2117

E3L048512
Internal ID: BDB048512
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB048512/BDB048512.sdf
Basic Properties
Compound ID
E3L048512
Internal ID
BDB048512
Molecular formula
C29H34ClFN6O2
Molecular weight
553.082000
Exact mass
552.241580
XLogP
4.7182
TPSA
116.7200
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 7.60000000 nM
6 activity record(s) imported
InChIKey
PVXYYWORFYROCX-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50208354 (preferred) MLL1-WDR5 blocker DDO-2117 (source_name) BDBM50208354 (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:BDBM50208354 medium
; target=WD repeat-containing protein 5
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50208354 medium
; target=WD repeat-containing protein 5
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50208354 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208354 Open - 10.1016/j.ejmech.2016.08.036; 10.1016/j.ejmech.2021.113677 PMID: 27598236; 34225179
PubChem CID134130757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048512/BDB048512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048512/BDB048512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048512/BDB048512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048512/BDB048512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048512/BDB048512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208354 IC50 190 nM Moderate DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208354 IC50 7.6 nM Very high DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208354 IC50 7.6 nM Very high DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1
WD repeat-containing protein 5
Q15291
E3 ligase component 		BindingDB:BDBM50208354 IC50 190 nM Moderate DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM50208354 IC50 190 nM Moderate DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208354 Kd 14 nM High DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1