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BDBM530337

E3L022931
Internal ID: BDB022931
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022931/BDB022931.sdf
Basic Properties
Compound ID
E3L022931
Internal ID
BDB022931
Molecular formula
C26H33ClFN5O2
Molecular weight
502.034000
Exact mass
501.230681
XLogP
3.8687
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 3.16000000 nM
2 activity record(s) imported
InChIKey
KMJFTFBBELZTFN-TYCQWZJGSA-N
SMILES
C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccc(Cl)c(F)c1
Aliases
BDBM530337 (preferred) [(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530337 (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:BDBM530337 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530337 Open - 10.7270/Q2MC936B
PubChem CID163200271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccc(Cl)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022931/BDB022931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022931/BDB022931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022931/BDB022931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022931/BDB022931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022931/BDB022931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530337 IC50 3.16 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530337 IC50 71 nM High DOI: 10.7270/Q2MC936B 1