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BDBM50568691

E3L060767
Internal ID: BDB060767
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB060767/BDB060767.sdf
Basic Properties
Compound ID
E3L060767
Internal ID
BDB060767
Molecular formula
C25H27N7O
Molecular weight
441.539000
Exact mass
441.227708
XLogP
3.7841
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki > 5000.00000000 nM
1 activity record(s) imported
InChIKey
OADVNCSNMCTMIX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4cnc5n(C)cccc4-5)n3)c2)CC1
Aliases
BDBM50568691 (preferred) 1-[4-[3-[[4-(7-Methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone (source_name) BDBM50568691 (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:BDBM50568691 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568691 Open - 10.1016/j.ejmech.2021.113215 PMID: 33516985
PubChem CID164624302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4cnc5n(C)cccc4-5)n3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060767/BDB060767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060767/BDB060767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060767/BDB060767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060767/BDB060767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060767/BDB060767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50568691 Ki >5000 nM Low DOI: 10.1016/j.ejmech.2021.113215
PMID: 33516985 		1