< Back to small molecule database

BDBM530385

E3L022974
Internal ID: BDB022974
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022974/BDB022974.sdf
Basic Properties
Compound ID
E3L022974
Internal ID
BDB022974
Molecular formula
C28H37ClFN5O2
Molecular weight
530.088000
Exact mass
529.261981
XLogP
4.6473
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 112.00000000 nM
1 activity record(s) imported
InChIKey
KLPTVWQIHFFMLW-YFXJRYMSSA-N
SMILES
CC(C)N1CC[C@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@@H](c2ccc(Cl)c(F)c2)C1
Aliases
BDBM530385 (preferred) [(3S,4S)-3-(4-chloro-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) BDBM530385 (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:BDBM530385 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530385 Open - 10.7270/Q2MC936B
PubChem CID163200314 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](c2ccc(Cl)c(F)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022974/BDB022974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022974/BDB022974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022974/BDB022974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022974/BDB022974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022974/BDB022974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530385 IC50 112 nM Moderate DOI: 10.7270/Q2MC936B 1