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BDBM530396

E3L022985
Internal ID: BDB022985
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022985/BDB022985.sdf
Basic Properties
Compound ID
E3L022985
Internal ID
BDB022985
Molecular formula
C28H34N6
Molecular weight
454.622000
Exact mass
454.284495
XLogP
4.5481
TPSA
68.1400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1.66000000 nM
2 activity record(s) imported
InChIKey
UZIRRMVUNZXLKX-DCEDVJGZSA-N
SMILES
C[C@@H]1Cc2cnc(NCc3ccccc3)nc2CN1C(=N)[C@H]1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530396 (preferred) (6R)-N-benzyl-6-methyl-7-[(3S,4S)-1-methyl-3-phenylpiperidine-4-carboximidoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (source_name) BDBM530396 (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:BDBM530396 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530396 Open - 10.7270/Q2MC936B
PubChem CID163200325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NCc3ccccc3)nc2CN1C(=N)[C@H]1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022985/BDB022985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022985/BDB022985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022985/BDB022985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022985/BDB022985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022985/BDB022985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530396 IC50 1.66 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530396 IC50 <10 nM Very high DOI: 10.7270/Q2MC936B 1