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BDBM530387

E3L022976
Internal ID: BDB022976
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022976/BDB022976.sdf
Basic Properties
Compound ID
E3L022976
Internal ID
BDB022976
Molecular formula
C28H38FN5O2
Molecular weight
495.643000
Exact mass
495.300954
XLogP
3.9939
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 871.00000000 nM
1 activity record(s) imported
InChIKey
MTJCVEOSXBYFDI-WVQWTBLQSA-N
SMILES
CC(C)N1CC[C@@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@H](c2cccc(F)c2)C1
Aliases
BDBM530387 (preferred) [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530387 (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:BDBM530387 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530387 Open - 10.7270/Q2MC936B
PubChem CID163200316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CC[C@@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@H](c2cccc(F)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022976/BDB022976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022976/BDB022976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022976/BDB022976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022976/BDB022976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022976/BDB022976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530387 IC50 871 nM Moderate DOI: 10.7270/Q2MC936B 1