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BDBM50570698

E3L060887
Internal ID: BDB060887
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB060887/BDB060887.sdf
Basic Properties
Compound ID
E3L060887
Internal ID
BDB060887
Molecular formula
C26H30ClN7O3
Molecular weight
524.025000
Exact mass
523.209866
XLogP
3.4436
TPSA
113.3200
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 3333.00000000 nM
1 activity record(s) imported
InChIKey
DHXAFRBSJGTAFK-UHFFFAOYSA-N
SMILES
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
Aliases
BDBM50570698 (preferred) 6-Acetyl-2-[[5-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (source_name) BDBM50570698 (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:BDBM50570698 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570698 Open - 10.1016/j.ejmech.2021.113432 PMID: 33857728
PubChem CID162424469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060887/BDB060887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060887/BDB060887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060887/BDB060887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060887/BDB060887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060887/BDB060887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50570698 IC50 >3333 nM Low DOI: 10.1016/j.ejmech.2021.113432
PMID: 33857728 		1