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1-(4-(4-morpholino-7H-pyrrolo

E3L033677
Internal ID: BDB033677
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033677/BDB033677.sdf
Basic Properties
Compound ID
E3L033677
Internal ID
BDB033677
Molecular formula
C25H22N8O3
Molecular weight
482.504000
Exact mass
482.181487
XLogP
4.1555
TPSA
134.0900
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
PXSMSXOBEOGZJU-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)Nc1cc(-c2cccnc2)no1
Aliases
BDBM670916 (preferred) 1-(4-(4-morpholino-7H-pyrrolo (source_name) BDBM670916 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM670916 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM670916 Open - 10.7270/Q2GX4GW7
PubChem CID153634164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)Nc1cc(-c2cccnc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033677/BDB033677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033677/BDB033677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033677/BDB033677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033677/BDB033677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033677/BDB033677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM670916 IC50 240 nM Moderate DOI: 10.7270/Q2GX4GW7 1