< Back to small molecule database

BDBM530401

E3L022990
Internal ID: BDB022990
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022990/BDB022990.sdf
Basic Properties
Compound ID
E3L022990
Internal ID
BDB022990
Molecular formula
C26H35N5O2
Molecular weight
449.599000
Exact mass
449.279075
XLogP
3.2487
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.82000000 nM
2 activity record(s) imported
InChIKey
YADMVBDEAXRJCI-RZFNWQHOSA-N
SMILES
C[C@@H]1CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)Cc2nc(NC3CCOCC3)ncc21
Aliases
BDBM530401 (preferred) [(5S)-5-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530401 (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:BDBM530401 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530401 Open - 10.7270/Q2MC936B
PubChem CID163200330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)Cc2nc(NC3CCOCC3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022990/BDB022990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022990/BDB022990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022990/BDB022990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022990/BDB022990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022990/BDB022990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530401 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530401 IC50 2.82 nM Very high DOI: 10.7270/Q2MC936B 1