< Back to small molecule database

BDBM530289

E3L022888
Internal ID: BDB022888
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022888/BDB022888.sdf
Basic Properties
Compound ID
E3L022888
Internal ID
BDB022888
Molecular formula
C27H33N5O2
Molecular weight
459.594000
Exact mass
459.263425
XLogP
3.9988
TPSA
74.5000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 8.91000000 nM
2 activity record(s) imported
InChIKey
ZUILKKNRCJJKQL-PUZWTLIVSA-N
SMILES
Cc1ccc(CNc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)o1
Aliases
BDBM530289 (preferred) [(6R)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530289 (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:BDBM530289 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530289 Open - 10.7270/Q2MC936B
PubChem CID163200229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022888/BDB022888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022888/BDB022888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022888/BDB022888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022888/BDB022888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022888/BDB022888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530289 IC50 8.91 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530289 IC50 25 nM High DOI: 10.7270/Q2MC936B 1