< Back to small molecule database

BDBM530276

E3L022876
Internal ID: BDB022876
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022876/BDB022876.sdf
Basic Properties
Compound ID
E3L022876
Internal ID
BDB022876
Molecular formula
C29H40N6O2
Molecular weight
504.679000
Exact mass
504.321275
XLogP
2.7604
TPSA
73.8300
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
AURMEHIOUBZODL-RFLWCCGPSA-N
SMILES
C[C@@H]1Cc2cnc(NC3CCN(C4COC4)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
Aliases
BDBM530276 (preferred) [(6R)-6-methyl-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530276 (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:BDBM530276 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530276 Open - 10.7270/Q2MC936B
PubChem CID163200217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NC3CCN(C4COC4)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/BDB022876/BDB022876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022876/BDB022876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022876/BDB022876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022876/BDB022876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022876/BDB022876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530276 IC50 35 nM High DOI: 10.7270/Q2MC936B 1