< Back to small molecule database

BDBM530303

E3L022901
Internal ID: BDB022901
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022901/BDB022901.sdf
Basic Properties
Compound ID
E3L022901
Internal ID
BDB022901
Molecular formula
C27H35F2N5O
Molecular weight
483.607000
Exact mass
483.280967
XLogP
4.4751
TPSA
61.3600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 9.77000000 nM
1 activity record(s) imported
InChIKey
HQVAFGRLEQOTJJ-YFXJRYMSSA-N
SMILES
C[C@@H]1Cc2cnc(NC3CCC(F)(F)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530303 (preferred) [(6R)-2-[(4,4-difluorocyclohexyl)amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530303 (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:BDBM530303 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530303 Open - 10.7270/Q2MC936B
PubChem CID163200242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NC3CCC(F)(F)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022901/BDB022901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022901/BDB022901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022901/BDB022901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022901/BDB022901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022901/BDB022901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530303 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1