< Back to small molecule database

BDBM472683

E3L019822
Internal ID: BDB019822
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB019822/BDB019822.sdf
Basic Properties
Compound ID
E3L019822
Internal ID
BDB019822
Molecular formula
C25H32N8
Molecular weight
444.587000
Exact mass
444.274993
XLogP
3.7053
TPSA
72.7800
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
IQXZJADJLYZGSK-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(=NCCC35CCCCC5)C=C4)nc2)CC1
Aliases
BDBM472683 (preferred) BDBM472683 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM472683 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM472683 Open - 10.7270/Q20V8GV8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(=NCCC35CCCCC5)C=C4)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019822/BDB019822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019822/BDB019822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019822/BDB019822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019822/BDB019822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019822/BDB019822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM472683 IC50 >100000 nM Low DOI: 10.7270/Q20V8GV8 1